2-methyl-3-(octadecylamino)propanenitrile

C22H44N2 — CID 21406116

IUPAC2-methyl-3-(octadecylamino)propanenitrile
SMILESCCCCCCCCCCCCCCCCCCNCC(C)C#N
InChIInChI=1S/C22H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h22,24H,3-19,21H2,1-2H3
InChIKeyWTOVKRPEJZDFIR-UHFFFAOYSA-N
MW336.61 g/mol
LogP7.00
Rot. Bonds19

About 2-methyl-3-(octadecylamino)propanenitrile

2-methyl-3-(octadecylamino)propanenitrile (PubChem CID 21406116) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2-methyl-3-(octadecylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(octadecylamino)propanenitrile
PubChem CID21406116
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name2-methyl-3-(octadecylamino)propanenitrile
SMILESCCCCCCCCCCCCCCCCCCNCC(C)C#N
InChIInChI=1S/C22H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h22,24H,3-19,21H2,1-2H3
InChIKeyWTOVKRPEJZDFIR-UHFFFAOYSA-N
XLogP7.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.00
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-[(pentylamino)methyl]propanedinitrile
CID 174860096
N-decyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405465
3-(2-hydroxyethylamino)-2-methylpropanenitrile
CID 43389830
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
N-(2,3-dimethylbutyl)octan-1-amine
CID 64568463
N-(3-methyl-2-propan-2-ylbutyl)nonan-1-amine
CID 102905484
(2S)-3-(2-fluoroethylamino)-2-methylpropanenitrile
CID 147358419
4-(octylamino)butanenitrile
CID 78914352
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
1-(pentylamino)propan-2-ol;hydrate
CID 173220039
2-(nonylamino)acetonitrile
CID 151643365
2-(heptylamino)propanenitrile
CID 101282810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(octadecylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(octadecylamino)propanenitrile (CID 21406116) is 2-methyl-3-(octadecylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(octadecylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(octadecylamino)propanenitrile is CCCCCCCCCCCCCCCCCCNCC(C)C#N.
What is the InChIKey of 2-methyl-3-(octadecylamino)propanenitrile?
The InChIKey is WTOVKRPEJZDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21-22(2)20-23/h22,24H,3-19,21H2,1-2H3.
What are the key properties of 2-methyl-3-(octadecylamino)propanenitrile?
2-methyl-3-(octadecylamino)propanenitrile has a molecular weight of 336.61 g/mol, XLogP of 7.00, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(octadecylamino)propanenitrile is sourced from PubChem (CID 21406116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).