2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone

C13H18N4O — CID 153490086

IUPAC2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
SMILESCCC[C@@H](CN=[N+]=[N-])NCC(=O)c1ccccc1
InChIInChI=1S/C13H18N4O/c1-2-6-12(9-16-17-14)15-10-13(18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3/t12-/m0/s1
InChIKeyGOAGPOMLOPSLJS-LBPRGKRZSA-N
MW246.31 g/mol
LogP2.94
Rot. Bonds8

About 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone

2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone (PubChem CID 153490086) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
PubChem CID153490086
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone
SMILESCCC[C@@H](CN=[N+]=[N-])NCC(=O)c1ccccc1
InChIInChI=1S/C13H18N4O/c1-2-6-12(9-16-17-14)15-10-13(18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3/t12-/m0/s1
InChIKeyGOAGPOMLOPSLJS-LBPRGKRZSA-N
XLogP2.94
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-phenylethanone;ethane
CID 90958641
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524
1-phenyl-2-[2-(propylamino)ethylamino]ethanone
CID 69282743
2-[[2-(3-aminophenyl)-2-oxoethyl]amino]pentanoic acid
CID 82258291
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
2-(azidomethyl)-3-oxo-3-phenylpropanethioic S-acid
CID 174530653
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
N-(4-benzoylphenyl)-2-[[(2R)-1-hydroxypentan-2-yl]amino]acetamide
CID 125463843
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
N-benzyl-2-(heptan-4-ylamino)acetamide
CID 54881646
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone (CID 153490086) is 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone is CCC[C@@H](CN=[N+]=[N-])NCC(=O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone?
The InChIKey is GOAGPOMLOPSLJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-6-12(9-16-17-14)15-10-13(18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone?
2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone has a molecular weight of 246.31 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-azidopentan-2-yl]amino]-1-phenylethanone is sourced from PubChem (CID 153490086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).