3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid

C15H22N2O3 — CID 117095889

IUPAC3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1N)C1CCCCN1C
InChIInChI=1S/C15H22N2O3/c1-10(13-5-3-4-8-17(13)2)20-14-7-6-11(15(18)19)9-12(14)16/h6-7,9-10,13H,3-5,8,16H2,1-2H3,(H,18,19)
InChIKeyJRRZAOCPNPHDOZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.22
Rot. Bonds4

About 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid

3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid (PubChem CID 117095889) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
PubChem CID117095889
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
SMILESCC(Oc1ccc(C(=O)O)cc1N)C1CCCCN1C
InChIInChI=1S/C15H22N2O3/c1-10(13-5-3-4-8-17(13)2)20-14-7-6-11(15(18)19)9-12(14)16/h6-7,9-10,13H,3-5,8,16H2,1-2H3,(H,18,19)
InChIKeyJRRZAOCPNPHDOZ-UHFFFAOYSA-N
XLogP2.22
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1-methylpiperidin-2-yl)ethoxy]phenol
CID 117095443
(3-amino-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82152488
methyl 1-(3-amino-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 171933184
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
[4-[1-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 117052607
[2-(1-phenoxyethyl)piperidin-1-yl]-phenylmethanone
CID 90696413
bis(3-amino-4-methoxybenzoic acid);(2-methanidylcyclohexyl)azanide;platinum(2+)
CID 153201338
3-amino-N-(3-methylcyclohexyl)-4-propan-2-yloxybenzamide
CID 43912271
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
1-(3-amino-4-propan-2-yloxyphenyl)-2,2-dimethylpropan-1-one
CID 82152486
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid (CID 117095889) is 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid is CC(Oc1ccc(C(=O)O)cc1N)C1CCCCN1C.
What is the InChIKey of 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
The InChIKey is JRRZAOCPNPHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(13-5-3-4-8-17(13)2)20-14-7-6-11(15(18)19)9-12(14)16/h6-7,9-10,13H,3-5,8,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid?
3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 117095889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).