3-(octan-4-ylamino)propanenitrile

C11H22N2 — CID 107168012

IUPAC3-(octan-4-ylamino)propanenitrile
SMILESCCCCC(CCC)NCCC#N
InChIInChI=1S/C11H22N2/c1-3-5-8-11(7-4-2)13-10-6-9-12/h11,13H,3-8,10H2,1-2H3
InChIKeyXXXAIHIFWPCBPK-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.85
Rot. Bonds8

About 3-(octan-4-ylamino)propanenitrile

3-(octan-4-ylamino)propanenitrile (PubChem CID 107168012) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-(octan-4-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(octan-4-ylamino)propanenitrile
PubChem CID107168012
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name3-(octan-4-ylamino)propanenitrile
SMILESCCCCC(CCC)NCCC#N
InChIInChI=1S/C11H22N2/c1-3-5-8-11(7-4-2)13-10-6-9-12/h11,13H,3-8,10H2,1-2H3
InChIKeyXXXAIHIFWPCBPK-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(nonan-5-ylamino)acetonitrile
CID 87744595
N-pentyloctan-4-amine
CID 106023306
N-(3-butoxypropyl)heptan-4-amine
CID 115676243
2-methyl-4-(octan-4-ylamino)butan-2-ol
CID 104926772
3-(octan-4-ylamino)pentanenitrile
CID 104720823
N-[2-(octan-4-ylamino)ethyl]acetamide
CID 102673471
5-(pentan-2-ylamino)pentanenitrile
CID 60689862
9-methyl-N-propyldecan-5-amine
CID 83162126
7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile
CID 139456540
N-(2-phenylethyl)octan-4-amine
CID 11128217
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
methyl N-(1-cyanooctan-4-yl)carbamate
CID 13319205

Frequently Asked Questions

What is the IUPAC name of 3-(octan-4-ylamino)propanenitrile?
The IUPAC name of 3-(octan-4-ylamino)propanenitrile (CID 107168012) is 3-(octan-4-ylamino)propanenitrile.
What is the SMILES notation for 3-(octan-4-ylamino)propanenitrile?
The canonical SMILES for 3-(octan-4-ylamino)propanenitrile is CCCCC(CCC)NCCC#N.
What is the InChIKey of 3-(octan-4-ylamino)propanenitrile?
The InChIKey is XXXAIHIFWPCBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-3-5-8-11(7-4-2)13-10-6-9-12/h11,13H,3-8,10H2,1-2H3.
What are the key properties of 3-(octan-4-ylamino)propanenitrile?
3-(octan-4-ylamino)propanenitrile has a molecular weight of 182.31 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octan-4-ylamino)propanenitrile is sourced from PubChem (CID 107168012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).