2-(3-azidopropylamino)-2-benzylbutanenitrile

C14H19N5 — CID 79027129

IUPAC2-(3-azidopropylamino)-2-benzylbutanenitrile
SMILESCCC(C#N)(Cc1ccccc1)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H19N5/c1-2-14(12-15,17-9-6-10-18-19-16)11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-11H2,1H3
InChIKeySXMHABMLRNQBOX-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.19
Rot. Bonds8

About 2-(3-azidopropylamino)-2-benzylbutanenitrile

2-(3-azidopropylamino)-2-benzylbutanenitrile (PubChem CID 79027129) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-benzylbutanenitrile.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-benzylbutanenitrile
PubChem CID79027129
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-(3-azidopropylamino)-2-benzylbutanenitrile
SMILESCCC(C#N)(Cc1ccccc1)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H19N5/c1-2-14(12-15,17-9-6-10-18-19-16)11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-11H2,1H3
InChIKeySXMHABMLRNQBOX-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-benzylbutanenitrile?
The IUPAC name of 2-(3-azidopropylamino)-2-benzylbutanenitrile (CID 79027129) is 2-(3-azidopropylamino)-2-benzylbutanenitrile.
What is the SMILES notation for 2-(3-azidopropylamino)-2-benzylbutanenitrile?
The canonical SMILES for 2-(3-azidopropylamino)-2-benzylbutanenitrile is CCC(C#N)(Cc1ccccc1)NCCCN=[N+]=[N-].
What is the InChIKey of 2-(3-azidopropylamino)-2-benzylbutanenitrile?
The InChIKey is SXMHABMLRNQBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-2-14(12-15,17-9-6-10-18-19-16)11-13-7-4-3-5-8-13/h3-5,7-8,17H,2,6,9-11H2,1H3.
What are the key properties of 2-(3-azidopropylamino)-2-benzylbutanenitrile?
2-(3-azidopropylamino)-2-benzylbutanenitrile 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-benzylbutanenitrile is sourced from PubChem (CID 79027129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).