3-(hex-5-en-2-ylamino)propanenitrile

C9H16N2 — CID 104655372

IUPAC3-(hex-5-en-2-ylamino)propanenitrile
SMILESC=CCCC(C)NCCC#N
InChIInChI=1S/C9H16N2/c1-3-4-6-9(2)11-8-5-7-10/h3,9,11H,1,4-6,8H2,2H3
InChIKeyFYQLYPKUXFUFEP-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.84
Rot. Bonds6

About 3-(hex-5-en-2-ylamino)propanenitrile

3-(hex-5-en-2-ylamino)propanenitrile (PubChem CID 104655372) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-(hex-5-en-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(hex-5-en-2-ylamino)propanenitrile
PubChem CID104655372
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-(hex-5-en-2-ylamino)propanenitrile
SMILESC=CCCC(C)NCCC#N
InChIInChI=1S/C9H16N2/c1-3-4-6-9(2)11-8-5-7-10/h3,9,11H,1,4-6,8H2,2H3
InChIKeyFYQLYPKUXFUFEP-UHFFFAOYSA-N
XLogP1.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(hex-5-en-2-ylamino)propanenitrile 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

3-(5-methylhexan-2-ylamino)propanenitrile
CID 43183224
N'-hex-5-en-2-ylethane-1,2-diamine
CID 104655615
N-hex-5-en-2-yl-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 104581510
3-(hex-5-en-2-ylamino)-N-methylpropanamide
CID 104581947
N-(5-methoxypentyl)hex-5-en-2-amine
CID 104582118
N-(2-piperidin-1-ylethyl)hex-5-en-2-amine
CID 75525501
1-[(hex-5-en-2-ylamino)methyl]cycloheptan-1-ol
CID 104582555
5-(pentan-2-ylamino)pentanenitrile
CID 60689862
2-(2-cyanoethylamino)propanenitrile
CID 154209614
3-(3-methylbutan-2-ylamino)propanenitrile
CID 43183200
3-[(4-methoxy-4-methylpentan-2-yl)amino]propanenitrile
CID 43147229
N-(4-methoxybutan-2-yl)pent-4-en-1-amine
CID 64603427

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-en-2-ylamino)propanenitrile?
The IUPAC name of 3-(hex-5-en-2-ylamino)propanenitrile (CID 104655372) is 3-(hex-5-en-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(hex-5-en-2-ylamino)propanenitrile?
The canonical SMILES for 3-(hex-5-en-2-ylamino)propanenitrile is C=CCCC(C)NCCC#N.
What is the InChIKey of 3-(hex-5-en-2-ylamino)propanenitrile?
The InChIKey is FYQLYPKUXFUFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-3-4-6-9(2)11-8-5-7-10/h3,9,11H,1,4-6,8H2,2H3.
What are the key properties of 3-(hex-5-en-2-ylamino)propanenitrile?
3-(hex-5-en-2-ylamino)propanenitrile has a molecular weight of 152.24 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-en-2-ylamino)propanenitrile is sourced from PubChem (CID 104655372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).