3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane

C123H190Cl2N6O5S — CID 165004766

IUPAC3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane
SMILESC.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC1CN(C(C)(C)C)CC(C)O1
InChIInChI=1S/2C10H13Cl.C10H21NO.2C10H15N.2C10H14O.C10H14.2C9H13N.C8H17NO.C8H12O.C8H12S.CH4/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8-6-11(10(3,4)5)7-9(2)12-8;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)8-4-6-9(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)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)9-4-6-10-7-5-9;2*1-8(2,3)7-4-5-9-6-7;/h2*4-7H,1-3H3;8-9H,6-7H2,1-5H3;2*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;1H4
InChIKeyIUFLNSAOWOPSTH-UHFFFAOYSA-N
MW1935.88 g/mol
LogP34.80
Rot. Bonds

About 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane

3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane (PubChem CID 165004766) has the molecular formula C123H190Cl2N6O5S and a molecular weight of 1935.88 g/mol. Its IUPAC name is 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane.

Molecular Properties

Compound Name3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane
PubChem CID165004766
Molecular FormulaC123H190Cl2N6O5S
Molecular Weight1935.88 g/mol
Exact Mass1933.39
IUPAC Name3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane
SMILESC.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC1CN(C(C)(C)C)CC(C)O1
InChIInChI=1S/2C10H13Cl.C10H21NO.2C10H15N.2C10H14O.C10H14.2C9H13N.C8H17NO.C8H12O.C8H12S.CH4/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8-6-11(10(3,4)5)7-9(2)12-8;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)8-4-6-9(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)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)9-4-6-10-7-5-9;2*1-8(2,3)7-4-5-9-6-7;/h2*4-7H,1-3H3;8-9H,6-7H2,1-5H3;2*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;1H4
InChIKeyIUFLNSAOWOPSTH-UHFFFAOYSA-N
XLogP34.80
TPSA156.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.88
LogP ≤ 534.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butylpyridine;3-tert-butylthiophene
CID 159689171
3-tert-butylaniline;tert-butylbenzene
CID 158494400
1-(3-chlorophenyl)-1-thiophen-3-ylethanol
CID 65099490
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridin-3-ylpropan-2-amine
CID 87544751
2-(3-hydroxyphenyl)-2-morpholin-4-ylpropanoic acid
CID 43803297
3-aminophenol;3-tert-butylphenol;formaldehyde
CID 67925508
2-(3-chlorophenyl)-1-pyridin-3-ylpropan-2-amine
CID 104735876
(1R)-1-(4-morpholin-4-ylphenyl)-1-pyridin-3-ylethanol
CID 171485644
1-(2-morpholin-4-ylphenyl)-1-pyridin-3-ylethanol
CID 175567529
(2R,6S)-4-(4-tert-butyl-2-chlorophenyl)-2,6-dimethylmorpholine
CID 129268171
2-morpholin-4-yl-1-phenyl-1-pyridin-4-ylpropan-1-ol
CID 70794231
1-benzyl-4-tert-butylpyrazole;tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-methoxybenzene;4-tert-butyl-1,2-difluorobenzene;3-tert-butylfuran;bis(4-tert-butyl-1-methylpyrazole);4-(4-tert-butylphenyl)morpholine;(4-tert-butylphenyl)-oxidoazanium;bis(4-tert-butyl-1H-pyrazole);5-tert-butylpyridin-2-amine;3-tert-butylpyridine;4-(5-tert-butyl-2-pyridinyl)morpholine;5-tert-butyl-2-(trifluoromethoxy)pyridine
CID 163427508

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane?
The IUPAC name of 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane (CID 165004766) is 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane.
What is the SMILES notation for 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane?
The canonical SMILES for 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane is C.CC(C)(C)N1CCOCC1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccsc1.CC1CN(C(C)(C)C)CC(C)O1.
What is the InChIKey of 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane?
The InChIKey is IUFLNSAOWOPSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13Cl.C10H21NO.2C10H15N.2C10H14O.C10H14.2C9H13N.C8H17NO.C8H12O.C8H12S.CH4/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8-6-11(10(3,4)5)7-9(2)12-8;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)8-4-6-9(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)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-8(2,3)9-4-6-10-7-5-9;2*1-8(2,3)7-4-5-9-6-7;/h2*4-7H,1-3H3;8-9H,6-7H2,1-5H3;2*4-7H,11H2,1-3H3;2*4-7,11H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;1H4.
What are the key properties of 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane?
3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane has a molecular weight of 1935.88 g/mol, XLogP of 34.80, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;4-tert-butylaniline;tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butylfuran;4-tert-butylmorpholine;3-tert-butylphenol;4-tert-butylphenol;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butylthiophene;methane is sourced from PubChem (CID 165004766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).