3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline

C12H17ClN2 — CID 40787638

IUPAC3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(14)8-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyOVCXMFMOMFMFAC-VIFPVBQESA-N
MW224.73 g/mol
LogP3.30
Rot. Bonds1

About 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline

3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline (PubChem CID 40787638) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
PubChem CID40787638
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESC[C@H]1CCCCN1c1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(14)8-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1
InChIKeyOVCXMFMOMFMFAC-VIFPVBQESA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-bromo-2-chlorophenyl)-2-methylpiperidine
CID 97103063
(1S)-1-[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]ethanamine
CID 55190288
3-chloro-N-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 91677014
5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40788179
N-[5-amino-2-[(2S)-2-methylpiperidin-1-yl]phenyl]-2-chlorobenzamide
CID 100803176
1-[2-chloro-4-(chloromethyl)phenyl]-2-methylazepane
CID 81150934
N-[5-amino-2-[(2S)-2-methylpiperidin-1-yl]phenyl]-3-chloro-4-methylbenzamide
CID 100803211
N-[5-amino-2-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-chlorobenzamide
CID 100803194
1-[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]ethanamine
CID 62909542
N-[5-amino-2-[(2R)-2-methylpiperidin-1-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 100803251
3-(aminomethyl)-4-(2-methylpyrrolidin-1-yl)aniline
CID 82506971
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline (CID 40787638) is 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline is C[C@H]1CCCCN1c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The InChIKey is OVCXMFMOMFMFAC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN2/c1-9-4-2-3-7-15(9)12-6-5-10(14)8-11(12)13/h5-6,8-9H,2-4,7,14H2,1H3/t9-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline?
3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline has a molecular weight of 224.73 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 40787638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).