3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile

C21H40N2 — CID 155031119

IUPAC3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile
SMILESC=C(NC(CCCCC)C(C#N)CCC)C(C)C(C)CCCC
InChIInChI=1S/C21H40N2/c1-7-10-12-15-21(20(16-22)13-9-3)23-19(6)18(5)17(4)14-11-8-2/h17-18,20-21,23H,6-15H2,1-5H3
InChIKeyWYZDETMOBVQCIV-UHFFFAOYSA-N
MW320.57 g/mol
LogP6.44
Rot. Bonds14

About 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile

3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile (PubChem CID 155031119) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile
PubChem CID155031119
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile
SMILESC=C(NC(CCCCC)C(C#N)CCC)C(C)C(C)CCCC
InChIInChI=1S/C21H40N2/c1-7-10-12-15-21(20(16-22)13-9-3)23-19(6)18(5)17(4)14-11-8-2/h17-18,20-21,23H,6-15H2,1-5H3
InChIKeyWYZDETMOBVQCIV-UHFFFAOYSA-N
XLogP6.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile?
The IUPAC name of 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile (CID 155031119) is 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile.
What is the SMILES notation for 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile?
The canonical SMILES for 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile is C=C(NC(CCCCC)C(C#N)CCC)C(C)C(C)CCCC.
What is the InChIKey of 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile?
The InChIKey is WYZDETMOBVQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-7-10-12-15-21(20(16-22)13-9-3)23-19(6)18(5)17(4)14-11-8-2/h17-18,20-21,23H,6-15H2,1-5H3.
What are the key properties of 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile?
3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile has a molecular weight of 320.57 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyloct-1-en-2-ylamino)-2-propyloctanenitrile is sourced from PubChem (CID 155031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).