3-amino-1-(3,5-diaminophenyl)propan-1-one

C9H13N3O — CID 138650359

IUPAC3-amino-1-(3,5-diaminophenyl)propan-1-one
SMILESNCCC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C9H13N3O/c10-2-1-9(13)6-3-7(11)5-8(12)4-6/h3-5H,1-2,10-12H2
InChIKeyANPJUBKCUONBCV-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.38
Rot. Bonds3

About 3-amino-1-(3,5-diaminophenyl)propan-1-one

3-amino-1-(3,5-diaminophenyl)propan-1-one (PubChem CID 138650359) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-1-(3,5-diaminophenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,5-diaminophenyl)propan-1-one
PubChem CID138650359
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-amino-1-(3,5-diaminophenyl)propan-1-one
SMILESNCCC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C9H13N3O/c10-2-1-9(13)6-3-7(11)5-8(12)4-6/h3-5H,1-2,10-12H2
InChIKeyANPJUBKCUONBCV-UHFFFAOYSA-N
XLogP0.38
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
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3-amino-1-(3-chloro-4-fluoro-5-hydroxyphenyl)propan-1-one
CID 84785700
1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
CID 116597298
3-amino-1-(3-methoxy-4,5-dimethylphenyl)propan-1-one
CID 117295954
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 117333697
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-diaminophenyl)propan-1-one?
The IUPAC name of 3-amino-1-(3,5-diaminophenyl)propan-1-one (CID 138650359) is 3-amino-1-(3,5-diaminophenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3,5-diaminophenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(3,5-diaminophenyl)propan-1-one is NCCC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 3-amino-1-(3,5-diaminophenyl)propan-1-one?
The InChIKey is ANPJUBKCUONBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-2-1-9(13)6-3-7(11)5-8(12)4-6/h3-5H,1-2,10-12H2.
What are the key properties of 3-amino-1-(3,5-diaminophenyl)propan-1-one?
3-amino-1-(3,5-diaminophenyl)propan-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-diaminophenyl)propan-1-one is sourced from PubChem (CID 138650359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).