2-(aminomethylamino)-1-phenylethanone

C9H12N2O — CID 59627873

IUPAC2-(aminomethylamino)-1-phenylethanone
SMILESNCNCC(=O)c1ccccc1
InChIInChI=1S/C9H12N2O/c10-7-11-6-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7,10H2
InChIKeyYVEDWSWVTGAHAG-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.38
Rot. Bonds4

About 2-(aminomethylamino)-1-phenylethanone

2-(aminomethylamino)-1-phenylethanone (PubChem CID 59627873) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-(aminomethylamino)-1-phenylethanone.

Molecular Properties

Compound Name2-(aminomethylamino)-1-phenylethanone
PubChem CID59627873
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-(aminomethylamino)-1-phenylethanone
SMILESNCNCC(=O)c1ccccc1
InChIInChI=1S/C9H12N2O/c10-7-11-6-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7,10H2
InChIKeyYVEDWSWVTGAHAG-UHFFFAOYSA-N
XLogP0.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-1-phenylethanone;methanol
CID 143922516
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenyl-2-[2-(propylamino)ethylamino]ethanone
CID 69282743
2-(4-hydroxybutylamino)-1-phenylethanone
CID 15748500
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
(2R)-2-methyl-5-(phenacylamino)pentanoic acid
CID 118133420
2-(hexylamino)-1-phenylethanone
CID 82101185
2-[2-(2-hydroxyethoxy)ethylamino]-1-phenylethanone
CID 118894768
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylamino)-1-phenylethanone?
The IUPAC name of 2-(aminomethylamino)-1-phenylethanone (CID 59627873) is 2-(aminomethylamino)-1-phenylethanone.
What is the SMILES notation for 2-(aminomethylamino)-1-phenylethanone?
The canonical SMILES for 2-(aminomethylamino)-1-phenylethanone is NCNCC(=O)c1ccccc1.
What is the InChIKey of 2-(aminomethylamino)-1-phenylethanone?
The InChIKey is YVEDWSWVTGAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-7-11-6-9(12)8-4-2-1-3-5-8/h1-5,11H,6-7,10H2.
What are the key properties of 2-(aminomethylamino)-1-phenylethanone?
2-(aminomethylamino)-1-phenylethanone has a molecular weight of 164.21 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylamino)-1-phenylethanone is sourced from PubChem (CID 59627873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).