3-[dodecyl(2-methylpropyl)amino]propanenitrile

C19H38N2 — CID 63517908

IUPAC3-[dodecyl(2-methylpropyl)amino]propanenitrile
SMILESCCCCCCCCCCCCN(CCC#N)CC(C)C
InChIInChI=1S/C19H38N2/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-15-20)18-19(2)3/h19H,4-14,16-18H2,1-3H3
InChIKeyMFLYWGLPIHTEMD-UHFFFAOYSA-N
MW294.53 g/mol
LogP5.78
Rot. Bonds15

About 3-[dodecyl(2-methylpropyl)amino]propanenitrile

3-[dodecyl(2-methylpropyl)amino]propanenitrile (PubChem CID 63517908) has the molecular formula C19H38N2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 3-[dodecyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[dodecyl(2-methylpropyl)amino]propanenitrile
PubChem CID63517908
Molecular FormulaC19H38N2
Molecular Weight294.53 g/mol
Exact Mass294.30
IUPAC Name3-[dodecyl(2-methylpropyl)amino]propanenitrile
SMILESCCCCCCCCCCCCN(CCC#N)CC(C)C
InChIInChI=1S/C19H38N2/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-15-20)18-19(2)3/h19H,4-14,16-18H2,1-3H3
InChIKeyMFLYWGLPIHTEMD-UHFFFAOYSA-N
XLogP5.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.53
LogP ≤ 55.78
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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Related Compounds

3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
N,N-bis(2-methylpropyl)decan-1-amine
CID 11265686
N,N-bis(2-methylpropyl)octan-1-amine
CID 3790364
N,N-bis(2-methylpropyl)dodecan-1-amine
CID 14389650
3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
CID 65092853
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
CID 115647789

Frequently Asked Questions

What is the IUPAC name of 3-[dodecyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[dodecyl(2-methylpropyl)amino]propanenitrile (CID 63517908) is 3-[dodecyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[dodecyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[dodecyl(2-methylpropyl)amino]propanenitrile is CCCCCCCCCCCCN(CCC#N)CC(C)C.
What is the InChIKey of 3-[dodecyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is MFLYWGLPIHTEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2/c1-4-5-6-7-8-9-10-11-12-13-16-21(17-14-15-20)18-19(2)3/h19H,4-14,16-18H2,1-3H3.
What are the key properties of 3-[dodecyl(2-methylpropyl)amino]propanenitrile?
3-[dodecyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 294.53 g/mol, XLogP of 5.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 63517908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).