2-[(4-aminobutylamino)methyl]benzonitrile

C12H17N3 — CID 107935930

IUPAC2-[(4-aminobutylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCCCN
InChIInChI=1S/C12H17N3/c13-7-3-4-8-15-10-12-6-2-1-5-11(12)9-14/h1-2,5-6,15H,3-4,7-8,10,13H2
InChIKeyHALSPAPBPBLCTO-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.39
Rot. Bonds6

About 2-[(4-aminobutylamino)methyl]benzonitrile

2-[(4-aminobutylamino)methyl]benzonitrile (PubChem CID 107935930) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[(4-aminobutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-aminobutylamino)methyl]benzonitrile
PubChem CID107935930
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[(4-aminobutylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCCCN
InChIInChI=1S/C12H17N3/c13-7-3-4-8-15-10-12-6-2-1-5-11(12)9-14/h1-2,5-6,15H,3-4,7-8,10,13H2
InChIKeyHALSPAPBPBLCTO-UHFFFAOYSA-N
XLogP1.39
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminobutylamino)methyl]benzonitrile?
The IUPAC name of 2-[(4-aminobutylamino)methyl]benzonitrile (CID 107935930) is 2-[(4-aminobutylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-aminobutylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-aminobutylamino)methyl]benzonitrile is N#Cc1ccccc1CNCCCCN.
What is the InChIKey of 2-[(4-aminobutylamino)methyl]benzonitrile?
The InChIKey is HALSPAPBPBLCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-7-3-4-8-15-10-12-6-2-1-5-11(12)9-14/h1-2,5-6,15H,3-4,7-8,10,13H2.
What are the key properties of 2-[(4-aminobutylamino)methyl]benzonitrile?
2-[(4-aminobutylamino)methyl]benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminobutylamino)methyl]benzonitrile is sourced from PubChem (CID 107935930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).