3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine

C18H39N — CID 22117747

IUPAC3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine
SMILESCC(CCNCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H39N/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16,19H,9-14H2,1-8H3
InChIKeySJRZFAAEEUWNDE-UHFFFAOYSA-N
MW269.52 g/mol
LogP5.50
Rot. Bonds8

About 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine

3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine (PubChem CID 22117747) has the molecular formula C18H39N and a molecular weight of 269.52 g/mol. Its IUPAC name is 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine.

Molecular Properties

Compound Name3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine
PubChem CID22117747
Molecular FormulaC18H39N
Molecular Weight269.52 g/mol
Exact Mass269.31
IUPAC Name3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine
SMILESCC(CCNCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H39N/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16,19H,9-14H2,1-8H3
InChIKeySJRZFAAEEUWNDE-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
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 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine?
The IUPAC name of 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine (CID 22117747) is 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine.
What is the SMILES notation for 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine?
The canonical SMILES for 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine is CC(CCNCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine?
The InChIKey is SJRZFAAEEUWNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16,19H,9-14H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine?
3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine has a molecular weight of 269.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-N-(3,5,5-trimethylhexyl)hexan-1-amine is sourced from PubChem (CID 22117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).