N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine

C19H39N — CID 126588008

IUPACN-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine
SMILESC=C(CCCCC(C)(C)C)N(C)CCCCC(C)(C)C
InChIInChI=1S/C19H39N/c1-17(13-9-10-14-18(2,3)4)20(8)16-12-11-15-19(5,6)7/h1,9-16H2,2-8H3
InChIKeySMXFGIYQBKBVJM-UHFFFAOYSA-N
MW281.53 g/mol
LogP6.25
Rot. Bonds9

About N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine

N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine (PubChem CID 126588008) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine.

Molecular Properties

Compound NameN-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine
PubChem CID126588008
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC NameN-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine
SMILESC=C(CCCCC(C)(C)C)N(C)CCCCC(C)(C)C
InChIInChI=1S/C19H39N/c1-17(13-9-10-14-18(2,3)4)20(8)16-12-11-15-19(5,6)7/h1,9-16H2,2-8H3
InChIKeySMXFGIYQBKBVJM-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine?
The IUPAC name of N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine (CID 126588008) is N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine.
What is the SMILES notation for N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine?
The canonical SMILES for N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine is C=C(CCCCC(C)(C)C)N(C)CCCCC(C)(C)C.
What is the InChIKey of N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine?
The InChIKey is SMXFGIYQBKBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N/c1-17(13-9-10-14-18(2,3)4)20(8)16-12-11-15-19(5,6)7/h1,9-16H2,2-8H3.
What are the key properties of N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine?
N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine has a molecular weight of 281.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylhexyl)-N,7,7-trimethyloct-1-en-2-amine is sourced from PubChem (CID 126588008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).