2-[cyanomethyl(pentyl)amino]acetonitrile

C9H15N3 — CID 88709029

IUPAC2-[cyanomethyl(pentyl)amino]acetonitrile
SMILESCCCCCN(CC#N)CC#N
InChIInChI=1S/C9H15N3/c1-2-3-4-7-12(8-5-10)9-6-11/h2-4,7-9H2,1H3
InChIKeyBLCUXLCSXVPGCD-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.53
Rot. Bonds6

About 2-[cyanomethyl(pentyl)amino]acetonitrile

2-[cyanomethyl(pentyl)amino]acetonitrile (PubChem CID 88709029) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[cyanomethyl(pentyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(pentyl)amino]acetonitrile
PubChem CID88709029
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-[cyanomethyl(pentyl)amino]acetonitrile
SMILESCCCCCN(CC#N)CC#N
InChIInChI=1S/C9H15N3/c1-2-3-4-7-12(8-5-10)9-6-11/h2-4,7-9H2,1H3
InChIKeyBLCUXLCSXVPGCD-UHFFFAOYSA-N
XLogP1.53
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[cyanomethyl(pentyl)amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dipentylpentan-1-amine;hydrate
CID 156801056
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
2-[octyl(2-phenylethyl)amino]acetonitrile
CID 4554357
2-[5-chloropentyl(cyanomethyl)amino]acetonitrile
CID 61288352
2-[cyanomethyl-[3-(ethylamino)propyl]amino]acetonitrile
CID 61386763
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(pentyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl(pentyl)amino]acetonitrile (CID 88709029) is 2-[cyanomethyl(pentyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(pentyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(pentyl)amino]acetonitrile is CCCCCN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl(pentyl)amino]acetonitrile?
The InChIKey is BLCUXLCSXVPGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-3-4-7-12(8-5-10)9-6-11/h2-4,7-9H2,1H3.
What are the key properties of 2-[cyanomethyl(pentyl)amino]acetonitrile?
2-[cyanomethyl(pentyl)amino]acetonitrile has a molecular weight of 165.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(pentyl)amino]acetonitrile is sourced from PubChem (CID 88709029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).