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

C12H16ClN — CID 131029260

IUPAC(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
SMILESCc1cc(Cl)ccc1[C@@H](N)CC1CC1
InChIInChI=1S/C12H16ClN/c1-8-6-10(13)4-5-11(8)12(14)7-9-2-3-9/h4-6,9,12H,2-3,7,14H2,1H3/t12-/m0/s1
InChIKeyMGIRVSXVDQFUPU-LBPRGKRZSA-N
MW209.72 g/mol
LogP3.45
Rot. Bonds3

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

(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine (PubChem CID 131029260) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
PubChem CID131029260
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
SMILESCc1cc(Cl)ccc1[C@@H](N)CC1CC1
InChIInChI=1S/C12H16ClN/c1-8-6-10(13)4-5-11(8)12(14)7-9-2-3-9/h4-6,9,12H,2-3,7,14H2,1H3/t12-/m0/s1
InChIKeyMGIRVSXVDQFUPU-LBPRGKRZSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(4-chloro-2-methylphenyl)-2-fluoroethanamine
CID 124706908
2-cyclopentyl-1-(2,4-dimethylphenyl)ethanamine
CID 43825536
(S)-(4-chloro-2-methylphenyl)-cyclopentylmethanamine
CID 131595762
(1R)-1-(4-chloro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171211834
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
1-(4-bromo-2-methylphenyl)-2-cyclopentylethanamine
CID 115847235
2-cyclopropyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 55297664
(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
CID 131144923
(1R)-2-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 131568971
2-(4-chloro-2-methylphenyl)-2-cyclopentylethanamine
CID 83824559
2-cyclopropyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 79016147

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine?
The IUPAC name of (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine (CID 131029260) is (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine.
What is the SMILES notation for (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine?
The canonical SMILES for (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine is Cc1cc(Cl)ccc1[C@@H](N)CC1CC1.
What is the InChIKey of (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine?
The InChIKey is MGIRVSXVDQFUPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16ClN/c1-8-6-10(13)4-5-11(8)12(14)7-9-2-3-9/h4-6,9,12H,2-3,7,14H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine?
(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine has a molecular weight of 209.72 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-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine is sourced from PubChem (CID 131029260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).