2-[3-aminohexyl(methyl)amino]acetonitrile

C9H19N3 — CID 130305362

IUPAC2-[3-aminohexyl(methyl)amino]acetonitrile
SMILESCCCC(N)CCN(C)CC#N
InChIInChI=1S/C9H19N3/c1-3-4-9(11)5-7-12(2)8-6-10/h9H,3-5,7-8,11H2,1-2H3
InChIKeyWUGVATPGFXVLDF-UHFFFAOYSA-N
MW169.27 g/mol
LogP0.96
Rot. Bonds6

About 2-[3-aminohexyl(methyl)amino]acetonitrile

2-[3-aminohexyl(methyl)amino]acetonitrile (PubChem CID 130305362) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-[3-aminohexyl(methyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[3-aminohexyl(methyl)amino]acetonitrile
PubChem CID130305362
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name2-[3-aminohexyl(methyl)amino]acetonitrile
SMILESCCCC(N)CCN(C)CC#N
InChIInChI=1S/C9H19N3/c1-3-4-9(11)5-7-12(2)8-6-10/h9H,3-5,7-8,11H2,1-2H3
InChIKeyWUGVATPGFXVLDF-UHFFFAOYSA-N
XLogP0.96
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-aminohexyl(methyl)amino]acetonitrile?
The IUPAC name of 2-[3-aminohexyl(methyl)amino]acetonitrile (CID 130305362) is 2-[3-aminohexyl(methyl)amino]acetonitrile.
What is the SMILES notation for 2-[3-aminohexyl(methyl)amino]acetonitrile?
The canonical SMILES for 2-[3-aminohexyl(methyl)amino]acetonitrile is CCCC(N)CCN(C)CC#N.
What is the InChIKey of 2-[3-aminohexyl(methyl)amino]acetonitrile?
The InChIKey is WUGVATPGFXVLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3/c1-3-4-9(11)5-7-12(2)8-6-10/h9H,3-5,7-8,11H2,1-2H3.
What are the key properties of 2-[3-aminohexyl(methyl)amino]acetonitrile?
2-[3-aminohexyl(methyl)amino]acetonitrile has a molecular weight of 169.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminohexyl(methyl)amino]acetonitrile is sourced from PubChem (CID 130305362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).