2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid

C12H19N3O2 — CID 82950414

IUPAC2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
SMILESCC(CN(C)C)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H19N3O2/c1-8(7-15(2)3)14-10-6-4-5-9(11(10)13)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17)
InChIKeyXWNWSERXRXWQHN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.33
Rot. Bonds5

About 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid

2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid (PubChem CID 82950414) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
PubChem CID82950414
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
SMILESCC(CN(C)C)Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H19N3O2/c1-8(7-15(2)3)14-10-6-4-5-9(11(10)13)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17)
InChIKeyXWNWSERXRXWQHN-UHFFFAOYSA-N
XLogP1.33
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
2-amino-3-(hexan-3-ylamino)benzoic acid
CID 115545796
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 115545898
2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
2-(butan-2-ylamino)benzoic acid
CID 19609454
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid?
The IUPAC name of 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid (CID 82950414) is 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid is CC(CN(C)C)Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid?
The InChIKey is XWNWSERXRXWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(7-15(2)3)14-10-6-4-5-9(11(10)13)12(16)17/h4-6,8,14H,7,13H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid?
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 82950414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).