2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile

C14H17N5 — CID 79982652

IUPAC2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccccc1C1CC1
InChIInChI=1S/C14H17N5/c15-10-14(17-8-3-9-18-19-16)13-5-2-1-4-12(13)11-6-7-11/h1-2,4-5,11,14,17H,3,6-9H2
InChIKeyVKWDOCIUHXDVTC-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.42
Rot. Bonds7

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

2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile (PubChem CID 79982652) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
PubChem CID79982652
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
SMILESN#CC(NCCCN=[N+]=[N-])c1ccccc1C1CC1
InChIInChI=1S/C14H17N5/c15-10-14(17-8-3-9-18-19-16)13-5-2-1-4-12(13)11-6-7-11/h1-2,4-5,11,14,17H,3,6-9H2
InChIKeyVKWDOCIUHXDVTC-UHFFFAOYSA-N
XLogP3.42
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile (CID 79982652) is 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile is N#CC(NCCCN=[N+]=[N-])c1ccccc1C1CC1.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile?
The InChIKey is VKWDOCIUHXDVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c15-10-14(17-8-3-9-18-19-16)13-5-2-1-4-12(13)11-6-7-11/h1-2,4-5,11,14,17H,3,6-9H2.
What are the key properties of 2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile?
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.42, 7 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-cyclopropylphenyl)acetonitrile is sourced from PubChem (CID 79982652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).