4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline

C9H13ClN2 — CID 55274204

IUPAC4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline
SMILESCc1c(N)ccc([C@@H](C)N)c1Cl
InChIInChI=1S/C9H13ClN2/c1-5-8(12)4-3-7(6(2)11)9(5)10/h3-4,6H,11-12H2,1-2H3/t6-/m1/s1
InChIKeyIILLPNPMHXVAJP-ZCFIWIBFSA-N
MW184.67 g/mol
LogP2.25
Rot. Bonds1

About 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline

4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline (PubChem CID 55274204) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline
PubChem CID55274204
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline
SMILESCc1c(N)ccc([C@@H](C)N)c1Cl
InChIInChI=1S/C9H13ClN2/c1-5-8(12)4-3-7(6(2)11)9(5)10/h3-4,6H,11-12H2,1-2H3/t6-/m1/s1
InChIKeyIILLPNPMHXVAJP-ZCFIWIBFSA-N
XLogP2.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,4-dimethylaniline
CID 15278607
4-(dichloromethyl)-2,3-dimethylaniline
CID 54345845
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine
CID 82777645
(1S)-1-(3,4-dichloro-2-ethylphenyl)ethanamine
CID 130713588
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621
1-(3-chloro-2-methylphenyl)ethanamine;hydrochloride
CID 154878722
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
(1R)-1-[2-chloro-3-(difluoromethyl)phenyl]ethanamine
CID 155687240
1-(3-chloro-5-fluoro-2,4-dimethylphenyl)ethanamine
CID 84776597

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline (CID 55274204) is 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline is Cc1c(N)ccc([C@@H](C)N)c1Cl.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline?
The InChIKey is IILLPNPMHXVAJP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-5-8(12)4-3-7(6(2)11)9(5)10/h3-4,6H,11-12H2,1-2H3/t6-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline?
4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline has a molecular weight of 184.67 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-3-chloro-2-methylaniline is sourced from PubChem (CID 55274204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).