3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine

C22H45N — CID 91046982

IUPAC3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine
SMILESC=CC(C)CCC(C)(C)C(C)(CCNC)CC(C)(C)CCCC
InChIInChI=1S/C22H45N/c1-10-12-14-20(4,5)18-22(8,16-17-23-9)21(6,7)15-13-19(3)11-2/h11,19,23H,2,10,12-18H2,1,3-9H3
InChIKeyADWJPKHPOKBKDU-UHFFFAOYSA-N
MW323.61 g/mol
LogP6.84
Rot. Bonds13

About 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine

3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine (PubChem CID 91046982) has the molecular formula C22H45N and a molecular weight of 323.61 g/mol. Its IUPAC name is 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine
PubChem CID91046982
Molecular FormulaC22H45N
Molecular Weight323.61 g/mol
Exact Mass323.36
IUPAC Name3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine
SMILESC=CC(C)CCC(C)(C)C(C)(CCNC)CC(C)(C)CCCC
InChIInChI=1S/C22H45N/c1-10-12-14-20(4,5)18-22(8,16-17-23-9)21(6,7)15-13-19(3)11-2/h11,19,23H,2,10,12-18H2,1,3-9H3
InChIKeyADWJPKHPOKBKDU-UHFFFAOYSA-N
XLogP6.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine?
The IUPAC name of 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine (CID 91046982) is 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine.
What is the SMILES notation for 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine?
The canonical SMILES for 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine is C=CC(C)CCC(C)(C)C(C)(CCNC)CC(C)(C)CCCC.
What is the InChIKey of 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine?
The InChIKey is ADWJPKHPOKBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N/c1-10-12-14-20(4,5)18-22(8,16-17-23-9)21(6,7)15-13-19(3)11-2/h11,19,23H,2,10,12-18H2,1,3-9H3.
What are the key properties of 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine?
3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine has a molecular weight of 323.61 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylhexyl)-N,3,4,4,7-pentamethylnon-8-en-1-amine is sourced from PubChem (CID 91046982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).