3-[dodecyl(methyl)amino]butanenitrile

C17H34N2 — CID 63517586

IUPAC3-[dodecyl(methyl)amino]butanenitrile
SMILESCCCCCCCCCCCCN(C)C(C)CC#N
InChIInChI=1S/C17H34N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(3)17(2)14-15-18/h17H,4-14,16H2,1-3H3
InChIKeyCXJYXTDJVOADPT-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.14
Rot. Bonds13

About 3-[dodecyl(methyl)amino]butanenitrile

3-[dodecyl(methyl)amino]butanenitrile (PubChem CID 63517586) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 3-[dodecyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[dodecyl(methyl)amino]butanenitrile
PubChem CID63517586
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name3-[dodecyl(methyl)amino]butanenitrile
SMILESCCCCCCCCCCCCN(C)C(C)CC#N
InChIInChI=1S/C17H34N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(3)17(2)14-15-18/h17H,4-14,16H2,1-3H3
InChIKeyCXJYXTDJVOADPT-UHFFFAOYSA-N
XLogP5.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.14
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-[dodecyl(methyl)amino]butanenitrile?
The IUPAC name of 3-[dodecyl(methyl)amino]butanenitrile (CID 63517586) is 3-[dodecyl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-[dodecyl(methyl)amino]butanenitrile?
The canonical SMILES for 3-[dodecyl(methyl)amino]butanenitrile is CCCCCCCCCCCCN(C)C(C)CC#N.
What is the InChIKey of 3-[dodecyl(methyl)amino]butanenitrile?
The InChIKey is CXJYXTDJVOADPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(3)17(2)14-15-18/h17H,4-14,16H2,1-3H3.
What are the key properties of 3-[dodecyl(methyl)amino]butanenitrile?
3-[dodecyl(methyl)amino]butanenitrile has a molecular weight of 266.47 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl(methyl)amino]butanenitrile is sourced from PubChem (CID 63517586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).