5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid

C13H17N3O2 — CID 54988290

IUPAC5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
SMILESCCN(CC(C)C#N)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-16(8-9(2)7-14)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,3,8,15H2,1-2H3,(H,17,18)
InChIKeyZPQDIVZNPKLGEQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.95
Rot. Bonds5

About 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid

5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid (PubChem CID 54988290) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
PubChem CID54988290
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
SMILESCCN(CC(C)C#N)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H17N3O2/c1-3-16(8-9(2)7-14)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,3,8,15H2,1-2H3,(H,17,18)
InChIKeyZPQDIVZNPKLGEQ-UHFFFAOYSA-N
XLogP1.95
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
ethyl 5-amino-2-[ethyl(2-methylbutyl)amino]benzoate
CID 79470096
5-amino-2-[bis(2-hydroxyethyl)amino]benzoic acid
CID 61235629
4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 61110331
5-amino-2-(N-ethylanilino)benzoic acid
CID 54888269
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
4-amino-3-[2-cyanopropyl(ethyl)amino]benzenesulfonamide
CID 82907016
3-[(6-aminoquinolin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 54988234
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid (CID 54988290) is 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid is CCN(CC(C)C#N)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid?
The InChIKey is ZPQDIVZNPKLGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16(8-9(2)7-14)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,3,8,15H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid?
5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 54988290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).