2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile

C14H19N5 — CID 66190668

IUPAC2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
SMILESCC(C#N)(CCc1ccccc1)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H19N5/c1-14(12-15,17-10-5-11-18-19-16)9-8-13-6-3-2-4-7-13/h2-4,6-7,17H,5,8-11H2,1H3
InChIKeyFMPZAHGLGGQFJN-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.19
Rot. Bonds8

About 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile

2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile (PubChem CID 66190668) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
PubChem CID66190668
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile
SMILESCC(C#N)(CCc1ccccc1)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H19N5/c1-14(12-15,17-10-5-11-18-19-16)9-8-13-6-3-2-4-7-13/h2-4,6-7,17H,5,8-11H2,1H3
InChIKeyFMPZAHGLGGQFJN-UHFFFAOYSA-N
XLogP3.19
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile
CID 66188502
2-(3-azidopropylamino)-2-methylheptanenitrile
CID 80557277
2-(3-azidopropylamino)-2-benzylbutanenitrile
CID 79027129
2,2-dimethyl-6-[(2-methyl-4-phenylbutan-2-yl)amino]hexanenitrile
CID 106709606
2-methyl-2-(2-methylanilino)-4-phenylbutanenitrile
CID 60990377
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
CID 60987654
2-(3-azidopropylamino)-2-ethylhexanenitrile
CID 66189690
ethyl 2-anilino-6-azido-2-cyanohexanoate
CID 172561805
3-(azidomethyl)-1,5-diphenylpentan-3-ol
CID 22910028
3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
CID 71420659
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
2-(3-azidopropylamino)-2-cyclopentylpropanenitrile
CID 66188885

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile (CID 66190668) is 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile is CC(C#N)(CCc1ccccc1)NCCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile?
The InChIKey is FMPZAHGLGGQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-14(12-15,17-10-5-11-18-19-16)9-8-13-6-3-2-4-7-13/h2-4,6-7,17H,5,8-11H2,1H3.
What are the key properties of 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile?
2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile has a molecular weight of 257.34 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-methyl-4-phenylbutanenitrile is sourced from PubChem (CID 66190668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).