3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

C15H22N2O2 — CID 43308766

IUPAC3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)C1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-11(12-6-8-17(2)9-7-12)16-14-5-3-4-13(10-14)15(18)19/h3-5,10-12,16H,6-9H2,1-2H3,(H,18,19)
InChIKeyDNLANZOHOXDDKB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.53
Rot. Bonds4

About 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (PubChem CID 43308766) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
PubChem CID43308766
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCC(Nc1cccc(C(=O)O)c1)C1CCN(C)CC1
InChIInChI=1S/C15H22N2O2/c1-11(12-6-8-17(2)9-7-12)16-14-5-3-4-13(10-14)15(18)19/h3-5,10-12,16H,6-9H2,1-2H3,(H,18,19)
InChIKeyDNLANZOHOXDDKB-UHFFFAOYSA-N
XLogP2.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(difluoromethoxy)-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43698690
3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 93282608
3-[[1-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
CID 43664751
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
3-[1-(1-ethylpiperidin-4-yl)ethylamino]phenol
CID 43308530
3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 115929850
N-[1-(1-ethylpiperidin-4-yl)ethyl]-3-(trifluoromethyl)aniline
CID 43307549
2-methyl-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 43694021
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
N,2-dimethyl-3-[1-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 43734494
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-6-amine
CID 103936360

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (CID 43308766) is 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is CC(Nc1cccc(C(=O)O)c1)C1CCN(C)CC1.
What is the InChIKey of 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The InChIKey is DNLANZOHOXDDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(12-6-8-17(2)9-7-12)16-14-5-3-4-13(10-14)15(18)19/h3-5,10-12,16H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 43308766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).