2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile

C12H15N5 — CID 66189672

IUPAC2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C12H15N5/c1-10-5-2-3-6-11(10)12(9-13)15-7-4-8-16-17-14/h2-3,5-6,12,15H,4,7-8H2,1H3
InChIKeyVILZOJVPDPTZOO-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.85
Rot. Bonds6

About 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile

2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile (PubChem CID 66189672) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
PubChem CID66189672
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
SMILESCc1ccccc1C(C#N)NCCCN=[N+]=[N-]
InChIInChI=1S/C12H15N5/c1-10-5-2-3-6-11(10)12(9-13)15-7-4-8-16-17-14/h2-3,5-6,12,15H,4,7-8H2,1H3
InChIKeyVILZOJVPDPTZOO-UHFFFAOYSA-N
XLogP2.85
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.85
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)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
(2S)-3-azido-2-(2-methylphenyl)propanenitrile
CID 134968479
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
CID 84817498

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile (CID 66189672) is 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile is Cc1ccccc1C(C#N)NCCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile?
The InChIKey is VILZOJVPDPTZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-10-5-2-3-6-11(10)12(9-13)15-7-4-8-16-17-14/h2-3,5-6,12,15H,4,7-8H2,1H3.
What are the key properties of 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile?
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile has a molecular weight of 229.29 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile is sourced from PubChem (CID 66189672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).