3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline

C13H19ClN2O — CID 94671621

IUPAC3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESCOc1cc(N)cc(Cl)c1N1CCCC[C@@H]1C
InChIInChI=1S/C13H19ClN2O/c1-9-5-3-4-6-16(9)13-11(14)7-10(15)8-12(13)17-2/h7-9H,3-6,15H2,1-2H3/t9-/m0/s1
InChIKeyHLKLVFOGVAFHLK-VIFPVBQESA-N
MW254.76 g/mol
LogP3.31
Rot. Bonds2

About 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline

3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline (PubChem CID 94671621) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
PubChem CID94671621
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline
SMILESCOc1cc(N)cc(Cl)c1N1CCCC[C@@H]1C
InChIInChI=1S/C13H19ClN2O/c1-9-5-3-4-6-16(9)13-11(14)7-10(15)8-12(13)17-2/h7-9H,3-6,15H2,1-2H3/t9-/m0/s1
InChIKeyHLKLVFOGVAFHLK-VIFPVBQESA-N
XLogP3.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
3,5-dibromo-4-(2-methylpiperidin-1-yl)aniline
CID 91681196
3-chloro-4-[(2S)-2-methylpiperidin-1-yl]aniline
CID 40787638
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
3,5-dichloro-4-(2,4-dimethylpiperidin-1-yl)aniline
CID 106890304
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline
CID 83001444
1-(2-methoxy-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880058
3-bromo-5-chloro-2-[(2S)-2-methylpiperidin-1-yl]aniline
CID 94068311
3,5-dichloro-4-(3-methylthiomorpholin-4-yl)aniline
CID 106890449
2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine
CID 50879419
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The IUPAC name of 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline (CID 94671621) is 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline.
What is the SMILES notation for 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The canonical SMILES for 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline is COc1cc(N)cc(Cl)c1N1CCCC[C@@H]1C.
What is the InChIKey of 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline?
The InChIKey is HLKLVFOGVAFHLK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-5-3-4-6-16(9)13-11(14)7-10(15)8-12(13)17-2/h7-9H,3-6,15H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline?
3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline has a molecular weight of 254.76 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[(2S)-2-methylpiperidin-1-yl]aniline is sourced from PubChem (CID 94671621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).