2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline

C216H276FN7O6 — CID 159648988

IUPAC2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline
SMILESCC(C)(C)c1c2ccccc2cc2ccccc12.CC(C)(C)c1cc2ccccc2c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1N.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C18H18.C16H18.2C14H16.C13H15N.C11H13N.3C11H16O.C10H13F.3C10H15N.2C10H14O.C10H14.C9H14N2O/c1-18(2,3)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17;1-18(2,3)17-12-13-8-4-5-9-14(13)15-10-6-7-11-16(15)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;2*1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7/h2*4-12H,1-3H3;4-12H,1-3H3;2*4-10H,1-3H3;4-9H,1-3H3;5-8H,1-3H3;3*5-8H,1-4H3;4-7H,1-3H3;3*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;5-6H,1-4H3
InChIKeyMRIBTRQWGOHKCY-UHFFFAOYSA-N
MW3085.62 g/mol
LogP60.52
Rot. Bonds5

About 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline

2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline (PubChem CID 159648988) has the molecular formula C216H276FN7O6 and a molecular weight of 3085.62 g/mol. Its IUPAC name is 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline.

Molecular Properties

Compound Name2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline
PubChem CID159648988
Molecular FormulaC216H276FN7O6
Molecular Weight3085.62 g/mol
Exact Mass3083.15
IUPAC Name2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline
SMILESCC(C)(C)c1c2ccccc2cc2ccccc12.CC(C)(C)c1cc2ccccc2c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1N.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1
InChIInChI=1S/2C18H18.C16H18.2C14H16.C13H15N.C11H13N.3C11H16O.C10H13F.3C10H15N.2C10H14O.C10H14.C9H14N2O/c1-18(2,3)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17;1-18(2,3)17-12-13-8-4-5-9-14(13)15-10-6-7-11-16(15)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;2*1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7/h2*4-12H,1-3H3;4-12H,1-3H3;2*4-10H,1-3H3;4-9H,1-3H3;5-8H,1-3H3;3*5-8H,1-4H3;4-7H,1-3H3;3*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;5-6H,1-4H3
InChIKeyMRIBTRQWGOHKCY-UHFFFAOYSA-N
XLogP60.52
TPSA198.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003085.62
LogP ≤ 560.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline with MolForge

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Related Compounds

3-[[2-Fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
CID 155288202
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
CID 155288412
N-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
CID 155288653
2-[[2-Fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]ethanol
CID 155379122
(2R)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-1-ol
CID 155379373
(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol
CID 155379390
7-(2-fluoro-6-methylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazoline-2,5-diamine
CID 163290803
4-Fluoro-3-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]benzonitrile
CID 163290807
7-[2-(aminomethyl)-4-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
CID 163290836
3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile
CID 163290868
7-(2-fluoro-6-methylphenyl)-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
CID 163290890
7-[2-(aminomethyl)-5-fluorophenyl]-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinazolin-2-amine
CID 163290893

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline?
The IUPAC name of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline (CID 159648988) is 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline.
What is the SMILES notation for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline?
The canonical SMILES for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline is CC(C)(C)c1c2ccccc2cc2ccccc12.CC(C)(C)c1cc2ccccc2c2ccccc12.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1N.COc1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.COc1ccccc1C(C)(C)C.COc1ncc(C(C)(C)C)cn1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline?
The InChIKey is MRIBTRQWGOHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18.C16H18.2C14H16.C13H15N.C11H13N.3C11H16O.C10H13F.3C10H15N.2C10H14O.C10H14.C9H14N2O/c1-18(2,3)17-15-10-6-4-8-13(15)12-14-9-5-7-11-16(14)17;1-18(2,3)17-12-13-8-4-5-9-14(13)15-10-6-7-11-16(15)17;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;2*1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)9-7-5-6-8-10(9)12-4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-5-10-8(12-4)11-6-7/h2*4-12H,1-3H3;4-12H,1-3H3;2*4-10H,1-3H3;4-9H,1-3H3;5-8H,1-3H3;3*5-8H,1-4H3;4-7H,1-3H3;3*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;5-6H,1-4H3.
What are the key properties of 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline?
2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline has a molecular weight of 3085.62 g/mol, XLogP of 60.52, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylaniline;3-tert-butylaniline;4-tert-butylaniline;9-tert-butylanthracene;tert-butylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butylnaphthalene;2-tert-butylnaphthalene;9-tert-butylphenanthrene;3-tert-butylphenol;4-tert-butylphenol;1-tert-butyl-4-phenylbenzene;6-tert-butylquinoline is sourced from PubChem (CID 159648988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).