2-isocyano-4-methyl-N-phenylpentanamide

C13H16N2O — CID 71322028

IUPAC2-isocyano-4-methyl-N-phenylpentanamide
SMILES[C-]#[N+]C(CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O/c1-10(2)9-12(14-3)13(16)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3,(H,15,16)
InChIKeyISYZQMHKPSBEHP-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.96
Rot. Bonds4

About 2-isocyano-4-methyl-N-phenylpentanamide

2-isocyano-4-methyl-N-phenylpentanamide (PubChem CID 71322028) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-isocyano-4-methyl-N-phenylpentanamide.

Molecular Properties

Compound Name2-isocyano-4-methyl-N-phenylpentanamide
PubChem CID71322028
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-isocyano-4-methyl-N-phenylpentanamide
SMILES[C-]#[N+]C(CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O/c1-10(2)9-12(14-3)13(16)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3,(H,15,16)
InChIKeyISYZQMHKPSBEHP-UHFFFAOYSA-N
XLogP2.96
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-phenyl-2-sulfanylpentanamide
CID 162738947
(2R)-2-amino-N-phenylpropanamide
CID 10607114
(2R)-4-methyl-2-(4-methyl-2-oxopentoxy)-N-phenylpentanamide
CID 157220940
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2S)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]-N-phenylpropanamide
CID 8645970
4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060
2,4-diacetyl-N,N'-diphenylpentanediamide
CID 5218868
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-methyl-N-phenylpentanamide?
The IUPAC name of 2-isocyano-4-methyl-N-phenylpentanamide (CID 71322028) is 2-isocyano-4-methyl-N-phenylpentanamide.
What is the SMILES notation for 2-isocyano-4-methyl-N-phenylpentanamide?
The canonical SMILES for 2-isocyano-4-methyl-N-phenylpentanamide is [C-]#[N+]C(CC(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-isocyano-4-methyl-N-phenylpentanamide?
The InChIKey is ISYZQMHKPSBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10(2)9-12(14-3)13(16)15-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3,(H,15,16).
What are the key properties of 2-isocyano-4-methyl-N-phenylpentanamide?
2-isocyano-4-methyl-N-phenylpentanamide has a molecular weight of 216.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-methyl-N-phenylpentanamide is sourced from PubChem (CID 71322028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).