(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine

C12H18ClN — CID 99737671

IUPAC(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
SMILESCc1ccc([C@@H](N)CC(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7-8,12H,6,14H2,1-3H3/t12-/m0/s1
InChIKeyLIPBAMCYLPPLRM-LBPRGKRZSA-N
MW211.74 g/mol
LogP3.69
Rot. Bonds3

About (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine

(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine (PubChem CID 99737671) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
PubChem CID99737671
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
SMILESCc1ccc([C@@H](N)CC(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7-8,12H,6,14H2,1-3H3/t12-/m0/s1
InChIKeyLIPBAMCYLPPLRM-LBPRGKRZSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-methylbutan-1-amine
CID 62945198
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
1-(2-chloro-4-methylphenyl)but-3-yn-1-amine
CID 106856843
1-(2-chloro-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 106857196
(1R)-1-(2-chloro-4-methylphenyl)-2-methylpropan-1-amine
CID 55273772
1-(5-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 83988607
(2-chloro-4-methylphenyl)-cyclopropylmethanamine
CID 55268482
1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106867036
2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955
1-(2-chloro-4-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106865980
(1R)-1-(2-chloro-5-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171204622

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine (CID 99737671) is (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine is Cc1ccc([C@@H](N)CC(C)C)c(Cl)c1.
What is the InChIKey of (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine?
The InChIKey is LIPBAMCYLPPLRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7-8,12H,6,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine?
(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine has a molecular weight of 211.74 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 99737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).