2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine

C12H18ClN — CID 82078166

IUPAC2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(CN)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClN/c1-12(2,3)11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,8,14H2,1-3H3
InChIKeyKBVKKKQCDYQFMY-UHFFFAOYSA-N
MW211.74 g/mol
LogP3.43
Rot. Bonds2

About 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine

2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine (PubChem CID 82078166) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine
PubChem CID82078166
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(CN)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClN/c1-12(2,3)11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,8,14H2,1-3H3
InChIKeyKBVKKKQCDYQFMY-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(3-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 96707876
3-(3-chlorophenyl)-N,4,4-trimethylpentanamide
CID 82088364
3-(3-chlorophenyl)-3-fluoro-2-methylpropan-1-amine
CID 105453999
2-(4-tert-butylphenoxy)-2-(3-chlorophenyl)ethanamine
CID 63458293
3-amino-2-(3-chlorophenyl)propan-1-ol;hydrochloride
CID 119031530
1-(3-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N'-methylpropane-1,3-diamine
CID 62630281
3-amino-1-(3-chlorophenyl)-2-(4-chlorophenyl)propan-1-ol
CID 65186071
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
2-N-[1-(3-chlorophenyl)propyl]propane-1,2-diamine
CID 103387962
2-(3-chlorophenyl)-4-methoxybutan-1-amine
CID 79443641
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine (CID 82078166) is 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine is CC(C)(C)C(CN)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is KBVKKKQCDYQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-12(2,3)11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine?
2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 82078166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).