3-[methyl(pentyl)amino]propanenitrile

C9H18N2 — CID 10725577

IUPAC3-[methyl(pentyl)amino]propanenitrile
SMILESCCCCCN(C)CCC#N
InChIInChI=1S/C9H18N2/c1-3-4-5-8-11(2)9-6-7-10/h3-6,8-9H2,1-2H3
InChIKeyWCYOUTNXDJQKJM-UHFFFAOYSA-N
MW154.26 g/mol
LogP2.02
Rot. Bonds6

About 3-[methyl(pentyl)amino]propanenitrile

3-[methyl(pentyl)amino]propanenitrile (PubChem CID 10725577) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-[methyl(pentyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(pentyl)amino]propanenitrile
PubChem CID10725577
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-[methyl(pentyl)amino]propanenitrile
SMILESCCCCCN(C)CCC#N
InChIInChI=1S/C9H18N2/c1-3-4-5-8-11(2)9-6-7-10/h3-6,8-9H2,1-2H3
InChIKeyWCYOUTNXDJQKJM-UHFFFAOYSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[methyl(pentyl)amino]propanenitrile?
The IUPAC name of 3-[methyl(pentyl)amino]propanenitrile (CID 10725577) is 3-[methyl(pentyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(pentyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(pentyl)amino]propanenitrile is CCCCCN(C)CCC#N.
What is the InChIKey of 3-[methyl(pentyl)amino]propanenitrile?
The InChIKey is WCYOUTNXDJQKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-3-4-5-8-11(2)9-6-7-10/h3-6,8-9H2,1-2H3.
What are the key properties of 3-[methyl(pentyl)amino]propanenitrile?
3-[methyl(pentyl)amino]propanenitrile has a molecular weight of 154.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentyl)amino]propanenitrile is sourced from PubChem (CID 10725577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).