3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine

C29H59FN2 — CID 134286891

IUPAC3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine
SMILESCCCCCCN(CC(NC)C(CC)(CC(C)(C)C)CC(C)(C)C)C1CCC(F)C(C)C1
InChIInChI=1S/C29H59FN2/c1-11-13-14-15-18-32(24-16-17-25(30)23(3)19-24)20-26(31-10)29(12-2,21-27(4,5)6)22-28(7,8)9/h23-26,31H,11-22H2,1-10H3
InChIKeyAMOYLNCKRXDNJC-UHFFFAOYSA-N
MW454.80 g/mol
LogP8.25
Rot. Bonds13

About 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine

3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine (PubChem CID 134286891) has the molecular formula C29H59FN2 and a molecular weight of 454.80 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine
PubChem CID134286891
Molecular FormulaC29H59FN2
Molecular Weight454.80 g/mol
Exact Mass454.47
IUPAC Name3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine
SMILESCCCCCCN(CC(NC)C(CC)(CC(C)(C)C)CC(C)(C)C)C1CCC(F)C(C)C1
InChIInChI=1S/C29H59FN2/c1-11-13-14-15-18-32(24-16-17-25(30)23(3)19-24)20-26(31-10)29(12-2,21-27(4,5)6)22-28(7,8)9/h23-26,31H,11-22H2,1-10H3
InChIKeyAMOYLNCKRXDNJC-UHFFFAOYSA-N
XLogP8.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 58.25
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-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine?
The IUPAC name of 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine (CID 134286891) is 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine is CCCCCCN(CC(NC)C(CC)(CC(C)(C)C)CC(C)(C)C)C1CCC(F)C(C)C1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine?
The InChIKey is AMOYLNCKRXDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59FN2/c1-11-13-14-15-18-32(24-16-17-25(30)23(3)19-24)20-26(31-10)29(12-2,21-27(4,5)6)22-28(7,8)9/h23-26,31H,11-22H2,1-10H3.
What are the key properties of 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine?
3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine has a molecular weight of 454.80 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-3-ethyl-1-N-(4-fluoro-3-methylcyclohexyl)-1-N-hexyl-2-N,5,5-trimethylhexane-1,2-diamine is sourced from PubChem (CID 134286891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).