3-amino-1-(2-aminophenyl)propan-1-one

C9H12N2O — CID 9692

IUPAC3-amino-1-(2-aminophenyl)propan-1-one
SMILESNCCC(=O)c1ccccc1N
InChIInChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2
InChIKeyQLPVTIQQFGWSQQ-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.80
Rot. Bonds3

About 3-amino-1-(2-aminophenyl)propan-1-one

3-amino-1-(2-aminophenyl)propan-1-one (PubChem CID 9692) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-amino-1-(2-aminophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-aminophenyl)propan-1-one
PubChem CID9692
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-amino-1-(2-aminophenyl)propan-1-one
SMILESNCCC(=O)c1ccccc1N
InChIInChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2
InChIKeyQLPVTIQQFGWSQQ-UHFFFAOYSA-N
XLogP0.80
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-aminophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2-aminophenyl)propan-1-one (CID 9692) is 3-amino-1-(2-aminophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2-aminophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2-aminophenyl)propan-1-one is NCCC(=O)c1ccccc1N.
What is the InChIKey of 3-amino-1-(2-aminophenyl)propan-1-one?
The InChIKey is QLPVTIQQFGWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2.
What are the key properties of 3-amino-1-(2-aminophenyl)propan-1-one?
3-amino-1-(2-aminophenyl)propan-1-one has a molecular weight of 164.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-aminophenyl)propan-1-one is sourced from PubChem (CID 9692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).