3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid

C14H19ClN2O2 — CID 55181036

IUPAC3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCCC1CNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyYMDROLRDGVWNHW-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.93
Rot. Bonds4

About 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid

3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid (PubChem CID 55181036) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
PubChem CID55181036
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
SMILESCN1CCCCC1CNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyYMDROLRDGVWNHW-UHFFFAOYSA-N
XLogP2.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656714
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
N,N,4-trimethyl-3-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656532
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
[3-amino-4-[[(2R)-1-methylpiperidin-2-yl]methylamino]phenyl]-methylcarbamic acid
CID 69441538
2-methoxy-4-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62659446
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-4-carboxylic acid
CID 114137693
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
N,N-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62655654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid (CID 55181036) is 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid is CN1CCCCC1CNc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
The InChIKey is YMDROLRDGVWNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-17-7-3-2-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid?
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 55181036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).