(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine

C11H16ClN — CID 131080985

IUPAC(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
SMILESCCC[C@H](N)c1c(C)cccc1Cl
InChIInChI=1S/C11H16ClN/c1-3-5-10(13)11-8(2)6-4-7-9(11)12/h4,6-7,10H,3,5,13H2,1-2H3/t10-/m0/s1
InChIKeyVXMGVUXPNWKOHF-JTQLQIEISA-N
MW197.71 g/mol
LogP3.45
Rot. Bonds3

About (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine

(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine (PubChem CID 131080985) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
PubChem CID131080985
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine
SMILESCCC[C@H](N)c1c(C)cccc1Cl
InChIInChI=1S/C11H16ClN/c1-3-5-10(13)11-8(2)6-4-7-9(11)12/h4,6-7,10H,3,5,13H2,1-2H3/t10-/m0/s1
InChIKeyVXMGVUXPNWKOHF-JTQLQIEISA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
(1S)-1-(2-chloro-6-methylphenyl)propane-1,3-diamine
CID 130854028
(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
CID 171217430
(1R)-1-(2-chloro-6-methylphenyl)hexan-1-amine;hydrochloride
CID 171210725
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930
(1S)-1-(2-chloro-6-methylphenyl)-3-fluoropropan-1-amine
CID 131449010
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227154
(1R)-1-[2-chloro-6-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207579
1-(2,6-dichlorophenyl)heptan-1-amine
CID 115833237
(1S)-1-(2-chloro-6-methylphenyl)-2-cyclopropylethanamine
CID 131212960

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine (CID 131080985) is (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine is CCC[C@H](N)c1c(C)cccc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine?
The InChIKey is VXMGVUXPNWKOHF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16ClN/c1-3-5-10(13)11-8(2)6-4-7-9(11)12/h4,6-7,10H,3,5,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-6-methylphenyl)butan-1-amine?
(1S)-1-(2-chloro-6-methylphenyl)butan-1-amine has a molecular weight of 197.71 g/mol, XLogP of 3.45, 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-6-methylphenyl)butan-1-amine is sourced from PubChem (CID 131080985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).