1-(2,3-diaminophenyl)propan-1-one

C9H12N2O — CID 14773132

IUPAC1-(2,3-diaminophenyl)propan-1-one
SMILESCCC(=O)c1cccc(N)c1N
InChIInChI=1S/C9H12N2O/c1-2-8(12)6-4-3-5-7(10)9(6)11/h3-5H,2,10-11H2,1H3
InChIKeyYBENTUSJCTZMSM-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.44
Rot. Bonds2

About 1-(2,3-diaminophenyl)propan-1-one

1-(2,3-diaminophenyl)propan-1-one (PubChem CID 14773132) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(2,3-diaminophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-diaminophenyl)propan-1-one
PubChem CID14773132
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(2,3-diaminophenyl)propan-1-one
SMILESCCC(=O)c1cccc(N)c1N
InChIInChI=1S/C9H12N2O/c1-2-8(12)6-4-3-5-7(10)9(6)11/h3-5H,2,10-11H2,1H3
InChIKeyYBENTUSJCTZMSM-UHFFFAOYSA-N
XLogP1.44
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-propanoylbenzoate
CID 134648415
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
2,3-diaminobenzohydrazide
CID 54556928
benzene-1,2,3-triamine;pentan-3-one
CID 174675662
2-(2-amino-6-propanoylphenyl)-2-hydroxyacetic acid
CID 118994892
2,3-diaminobenzamide;hydrochloride
CID 118989521
2,3-diaminobenzamide;dihydrochloride
CID 53422807
2,3-diamino-N-hexadecylbenzamide
CID 68850287
amino 2,3-diaminobenzoate
CID 66872276
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127
2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide
CID 70385195

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminophenyl)propan-1-one?
The IUPAC name of 1-(2,3-diaminophenyl)propan-1-one (CID 14773132) is 1-(2,3-diaminophenyl)propan-1-one.
What is the SMILES notation for 1-(2,3-diaminophenyl)propan-1-one?
The canonical SMILES for 1-(2,3-diaminophenyl)propan-1-one is CCC(=O)c1cccc(N)c1N.
What is the InChIKey of 1-(2,3-diaminophenyl)propan-1-one?
The InChIKey is YBENTUSJCTZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-8(12)6-4-3-5-7(10)9(6)11/h3-5H,2,10-11H2,1H3.
What are the key properties of 1-(2,3-diaminophenyl)propan-1-one?
1-(2,3-diaminophenyl)propan-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminophenyl)propan-1-one is sourced from PubChem (CID 14773132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).