2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid

C13H17N3O2 — CID 113419770

IUPAC2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCC#N)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H17N3O2/c1-9(2)16(7-3-6-14)10-4-5-11(13(17)18)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3,(H,17,18)
InChIKeyIDLDVACWJAZLJN-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.10
Rot. Bonds5

About 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid

2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid (PubChem CID 113419770) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
PubChem CID113419770
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCC#N)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C13H17N3O2/c1-9(2)16(7-3-6-14)10-4-5-11(13(17)18)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3,(H,17,18)
InChIKeyIDLDVACWJAZLJN-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid (CID 113419770) is 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid is CC(C)N(CCC#N)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
The InChIKey is IDLDVACWJAZLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)16(7-3-6-14)10-4-5-11(13(17)18)12(15)8-10/h4-5,8-9H,3,7,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid?
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid has a molecular weight of 247.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 113419770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).