benzene-1,2-diamine;propanoic acid

C9H14N2O2 — CID 158630762

IUPACbenzene-1,2-diamine;propanoic acid
SMILESCCC(=O)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C3H6O2/c7-5-3-1-2-4-6(5)8;1-2-3(4)5/h1-4H,7-8H2;2H2,1H3,(H,4,5)
InChIKeyHZDXQXVAVIPMKE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds1

About benzene-1,2-diamine;propanoic acid

benzene-1,2-diamine;propanoic acid (PubChem CID 158630762) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is benzene-1,2-diamine;propanoic acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;propanoic acid
PubChem CID158630762
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namebenzene-1,2-diamine;propanoic acid
SMILESCCC(=O)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C3H6O2/c7-5-3-1-2-4-6(5)8;1-2-3(4)5/h1-4H,7-8H2;2H2,1H3,(H,4,5)
InChIKeyHZDXQXVAVIPMKE-UHFFFAOYSA-N
XLogP1.33
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene-1,2-diamine;propanoic 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-aminobenzoic acid;propanoic acid
CID 67067565
benzene-1,2-diamine;carbonic acid
CID 22256139
2-nitroaniline;propanoic acid
CID 175475481
methanol;propanoic acid;toluene
CID 70424209
benzene-1,2-diol;ethanol;propanoic acid
CID 174978263
benzene-1,2-diamine;hydrogen peroxide;hydrochloride
CID 175004407
propanoic acid;terephthalic acid
CID 158352815
CID 70473607
CID 70473607
propanoic acid;thiophene-2,3-diamine
CID 174351505
benzene-1,2,3-triamine;pentan-3-one
CID 174675662
3-(2-aminophenyl)iminobutanoic acid
CID 54185371
2-(3-amino-2-ethylphenyl)acetic acid
CID 91873822

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;propanoic acid?
The IUPAC name of benzene-1,2-diamine;propanoic acid (CID 158630762) is benzene-1,2-diamine;propanoic acid.
What is the SMILES notation for benzene-1,2-diamine;propanoic acid?
The canonical SMILES for benzene-1,2-diamine;propanoic acid is CCC(=O)O.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;propanoic acid?
The InChIKey is HZDXQXVAVIPMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C3H6O2/c7-5-3-1-2-4-6(5)8;1-2-3(4)5/h1-4H,7-8H2;2H2,1H3,(H,4,5).
What are the key properties of benzene-1,2-diamine;propanoic acid?
benzene-1,2-diamine;propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;propanoic acid is sourced from PubChem (CID 158630762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).