4-amino-1-(2-aminophenyl)butan-1-one

C10H14N2O — CID 54530410

IUPAC4-amino-1-(2-aminophenyl)butan-1-one
SMILESNCCCC(=O)c1ccccc1N
InChIInChI=1S/C10H14N2O/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7,11-12H2
InChIKeyAUBGDZNGRBHPRB-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.19
Rot. Bonds4

About 4-amino-1-(2-aminophenyl)butan-1-one

4-amino-1-(2-aminophenyl)butan-1-one (PubChem CID 54530410) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 4-amino-1-(2-aminophenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(2-aminophenyl)butan-1-one
PubChem CID54530410
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name4-amino-1-(2-aminophenyl)butan-1-one
SMILESNCCCC(=O)c1ccccc1N
InChIInChI=1S/C10H14N2O/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7,11-12H2
InChIKeyAUBGDZNGRBHPRB-UHFFFAOYSA-N
XLogP1.19
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.19
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

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methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
4-amino-1-(2-amino-4-hydroxyphenyl)butan-1-one
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1-(2-aminophenyl)oct-7-en-1-one
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4-amino-1-(2-amino-4-fluorophenyl)butan-1-one
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1-(2-aminophenyl)-6-piperidin-1-ylhexan-1-one
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2-aminobenzamide;pentan-1-amine
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CID 64831983

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-aminophenyl)butan-1-one?
The IUPAC name of 4-amino-1-(2-aminophenyl)butan-1-one (CID 54530410) is 4-amino-1-(2-aminophenyl)butan-1-one.
What is the SMILES notation for 4-amino-1-(2-aminophenyl)butan-1-one?
The canonical SMILES for 4-amino-1-(2-aminophenyl)butan-1-one is NCCCC(=O)c1ccccc1N.
What is the InChIKey of 4-amino-1-(2-aminophenyl)butan-1-one?
The InChIKey is AUBGDZNGRBHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-7-3-6-10(13)8-4-1-2-5-9(8)12/h1-2,4-5H,3,6-7,11-12H2.
What are the key properties of 4-amino-1-(2-aminophenyl)butan-1-one?
4-amino-1-(2-aminophenyl)butan-1-one has a molecular weight of 178.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-aminophenyl)butan-1-one is sourced from PubChem (CID 54530410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).