2,3-diamino-1-phenylpropan-1-one

C9H12N2O — CID 4990100

IUPAC2,3-diamino-1-phenylpropan-1-one
SMILESNCC(N)C(=O)c1ccccc1
InChIInChI=1S/C9H12N2O/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8H,6,10-11H2
InChIKeyKVMYSBIFGBLUGK-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.16
Rot. Bonds3

About 2,3-diamino-1-phenylpropan-1-one

2,3-diamino-1-phenylpropan-1-one (PubChem CID 4990100) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2,3-diamino-1-phenylpropan-1-one.

Molecular Properties

Compound Name2,3-diamino-1-phenylpropan-1-one
PubChem CID4990100
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2,3-diamino-1-phenylpropan-1-one
SMILESNCC(N)C(=O)c1ccccc1
InChIInChI=1S/C9H12N2O/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8H,6,10-11H2
InChIKeyKVMYSBIFGBLUGK-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
2,4-diamino-3-hydroxy-1-phenylbutan-1-one;platinum
CID 174439836
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-amino-3-cyclopropyl-1-phenylpropan-1-one
CID 82404437
2-amino-1,4-diphenylbutan-1-one;hydrochloride
CID 66915929
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid
CID 174668093
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
4-amino-2-hydroxy-1-phenylbutan-1-one
CID 57182499
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-1-phenylpropan-1-one?
The IUPAC name of 2,3-diamino-1-phenylpropan-1-one (CID 4990100) is 2,3-diamino-1-phenylpropan-1-one.
What is the SMILES notation for 2,3-diamino-1-phenylpropan-1-one?
The canonical SMILES for 2,3-diamino-1-phenylpropan-1-one is NCC(N)C(=O)c1ccccc1.
What is the InChIKey of 2,3-diamino-1-phenylpropan-1-one?
The InChIKey is KVMYSBIFGBLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8H,6,10-11H2.
What are the key properties of 2,3-diamino-1-phenylpropan-1-one?
2,3-diamino-1-phenylpropan-1-one has a molecular weight of 164.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-1-phenylpropan-1-one is sourced from PubChem (CID 4990100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).