(1S)-1-(2-chloro-4-methylphenyl)ethanamine

C9H12ClN — CID 96956130

IUPAC(1S)-1-(2-chloro-4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)N)c(Cl)c1
InChIInChI=1S/C9H12ClN/c1-6-3-4-8(7(2)11)9(10)5-6/h3-5,7H,11H2,1-2H3/t7-/m0/s1
InChIKeyPJFZTYSTOJIEFB-ZETCQYMHSA-N
MW169.65 g/mol
LogP2.67
Rot. Bonds1

About (1S)-1-(2-chloro-4-methylphenyl)ethanamine

(1S)-1-(2-chloro-4-methylphenyl)ethanamine (PubChem CID 96956130) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-methylphenyl)ethanamine
PubChem CID96956130
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name(1S)-1-(2-chloro-4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)N)c(Cl)c1
InChIInChI=1S/C9H12ClN/c1-6-3-4-8(7(2)11)9(10)5-6/h3-5,7H,11H2,1-2H3/t7-/m0/s1
InChIKeyPJFZTYSTOJIEFB-ZETCQYMHSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-chloro-4-methylphenyl)-2-methylpropan-1-amine
CID 55273772
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
CID 99737671
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
1-[2-chloro-4-(5-methyl-1-benzofuran-2-yl)phenyl]ethanamine
CID 114732238
(2-chloro-4-methylphenyl)-cycloheptylmethanamine
CID 106858433
1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine
CID 82777645
(2-chloro-4-methylphenyl)-cyclopropylmethanamine
CID 55268482
(1S)-1-amino-1-(2-chloro-4-methylphenyl)-2-methylpropan-2-ol
CID 147216936
2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)ethanamine?
The IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)ethanamine (CID 96956130) is (1S)-1-(2-chloro-4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-chloro-4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-chloro-4-methylphenyl)ethanamine is Cc1ccc([C@H](C)N)c(Cl)c1.
What is the InChIKey of (1S)-1-(2-chloro-4-methylphenyl)ethanamine?
The InChIKey is PJFZTYSTOJIEFB-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12ClN/c1-6-3-4-8(7(2)11)9(10)5-6/h3-5,7H,11H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-4-methylphenyl)ethanamine?
(1S)-1-(2-chloro-4-methylphenyl)ethanamine has a molecular weight of 169.65 g/mol, XLogP of 2.67, 1 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)ethanamine is sourced from PubChem (CID 96956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).