N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene

C239H356ClN7O2S — CID 167699746

IUPACN-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene
SMILESC#CCOc1ccc(C(C)(C)C)cc1.CC(C)(C)C1CCCCO1.CC(C)(C)Cc1ccccc1.CC(C)(C)N1CCCCC1.CC(C)(C)Nc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)(C)c1cnccn1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H16O.13C11H16.C10H13Cl.2C10H15N.C10H14.C9H19N.C9H13N.C9H18O.C8H12N2.C8H13NS/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4;9*1-9-5-7-10(8-6-9)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-9-7(5-10-6)8(2,3)4/h1,6-9H,10H2,2-4H3;12*5-8H,1-4H3;4-8H,9H2,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-8,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;5H,1-4H3
InChIKeyYETNAEDHZTYVJN-UHFFFAOYSA-N
MW3427.04 g/mol
LogP69.76
Rot. Bonds4

About N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene

N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene (PubChem CID 167699746) has the molecular formula C239H356ClN7O2S and a molecular weight of 3427.04 g/mol. Its IUPAC name is N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene.

Molecular Properties

Compound NameN-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene
PubChem CID167699746
Molecular FormulaC239H356ClN7O2S
Molecular Weight3427.04 g/mol
Exact Mass3423.74
IUPAC NameN-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene
SMILESC#CCOc1ccc(C(C)(C)C)cc1.CC(C)(C)C1CCCCO1.CC(C)(C)Cc1ccccc1.CC(C)(C)N1CCCCC1.CC(C)(C)Nc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)(C)c1cnccn1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H16O.13C11H16.C10H13Cl.2C10H15N.C10H14.C9H19N.C9H13N.C9H18O.C8H12N2.C8H13NS/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4;9*1-9-5-7-10(8-6-9)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-9-7(5-10-6)8(2,3)4/h1,6-9H,10H2,2-4H3;12*5-8H,1-4H3;4-8H,9H2,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-8,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;5H,1-4H3
InChIKeyYETNAEDHZTYVJN-UHFFFAOYSA-N
XLogP69.76
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms250
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003427.04
LogP ≤ 569.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene with MolForge

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Related Compounds

tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);N-tert-butylcyclohexanamine;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-fluoro-4-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylpiperidine;5-tert-butyl-2-methylpyridine;4-tert-butylmorpholine;2-tert-butyl-4-phenyl-1,3-thiazole;1-tert-butylpiperazine;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;N,N,2-trimethylpropan-2-amine
CID 160385864
tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);N-tert-butylcyclohexanamine;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluoro-1-methoxybenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylpiperidine;5-tert-butyl-2-methylpyridine;4-tert-butylmorpholine;2-tert-butyl-4-phenyl-1,3-thiazole;1-tert-butylpiperazine;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine;N,N,2-trimethylpropan-2-amine
CID 160580041
Bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
CID 160654960
1-Chloro-2,4-dimethylbenzene;1-chloro-4-methylbenzene;4-fluoro-1,2-dimethylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;4-methylbenzonitrile;4-methyloxane;2-methylpyrazine;2-methylpyridine;4-methylpyridine;5-methyl-1,3-thiazole;2-methylthiophene;toluene;1,2-xylene
CID 160666143

Frequently Asked Questions

What is the IUPAC name of N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene?
The IUPAC name of N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene (CID 167699746) is N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene.
What is the SMILES notation for N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene?
The canonical SMILES for N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene is C#CCOc1ccc(C(C)(C)C)cc1.CC(C)(C)C1CCCCO1.CC(C)(C)Cc1ccccc1.CC(C)(C)N1CCCCC1.CC(C)(C)Nc1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccn1.CC(C)(C)c1cnccn1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene?
The InChIKey is YETNAEDHZTYVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.13C11H16.C10H13Cl.2C10H15N.C10H14.C9H19N.C9H13N.C9H18O.C8H12N2.C8H13NS/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4;9*1-9-5-7-10(8-6-9)11(2,3)4;2*1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-11(2,3)9-10-7-5-4-6-8-10;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)11-9-7-5-4-6-8-9;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-6-9-7(5-10-6)8(2,3)4/h1,6-9H,10H2,2-4H3;12*5-8H,1-4H3;4-8H,9H2,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-8,11H,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;8H,4-7H2,1-3H3;4-6H,1-3H3;5H,1-4H3.
What are the key properties of N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene?
N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene has a molecular weight of 3427.04 g/mol, XLogP of 69.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-methylbenzene;bis(1-tert-butyl-3-methylbenzene);nonakis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyloxane;1-tert-butylpiperidine;1-tert-butyl-4-prop-2-ynoxybenzene;2-tert-butylpyrazine;2-tert-butylpyridine;2,2-dimethylpropylbenzene is sourced from PubChem (CID 167699746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).