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

C15H23N3O2 — CID 114516574

IUPAC4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-18-8-5-11(6-9-18)4-7-17-14-10-12(15(19)20)2-3-13(14)16/h2-3,10-11,17H,4-9,16H2,1H3,(H,19,20)
InChIKeyBNOAFFRAXTVYCA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.11
Rot. Bonds5

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

4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (PubChem CID 114516574) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
PubChem CID114516574
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-18-8-5-11(6-9-18)4-7-17-14-10-12(15(19)20)2-3-13(14)16/h2-3,10-11,17H,4-9,16H2,1H3,(H,19,20)
InChIKeyBNOAFFRAXTVYCA-UHFFFAOYSA-N
XLogP2.11
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-amino-3-(2-cyclopentylethylamino)-N-ethylbenzamide
CID 63360616
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The IUPAC name of 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (CID 114516574) is 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is CN1CCC(CCNc2cc(C(=O)O)ccc2N)CC1.
What is the InChIKey of 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The InChIKey is BNOAFFRAXTVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-18-8-5-11(6-9-18)4-7-17-14-10-12(15(19)20)2-3-13(14)16/h2-3,10-11,17H,4-9,16H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid has a molecular weight of 277.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114516574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).