8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine

C36H74N2 — CID 166653740

IUPAC8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1C(CCCCCC)CCCC1(CCCCCCCCN)CCCCCCCCN
InChIInChI=1S/C36H74N2/c1-3-5-7-9-14-20-28-35-34(26-19-8-6-4-2)27-25-31-36(35,29-21-15-10-12-17-23-32-37)30-22-16-11-13-18-24-33-38/h34-35H,3-33,37-38H2,1-2H3
InChIKeyTVJHNKFOYZQZCP-UHFFFAOYSA-N
MW535.00 g/mol
LogP11.49
Rot. Bonds28

About 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine

8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine (PubChem CID 166653740) has the molecular formula C36H74N2 and a molecular weight of 535.00 g/mol. Its IUPAC name is 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine.

Molecular Properties

Compound Name8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine
PubChem CID166653740
Molecular FormulaC36H74N2
Molecular Weight535.00 g/mol
Exact Mass534.59
IUPAC Name8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1C(CCCCCC)CCCC1(CCCCCCCCN)CCCCCCCCN
InChIInChI=1S/C36H74N2/c1-3-5-7-9-14-20-28-35-34(26-19-8-6-4-2)27-25-31-36(35,29-21-15-10-12-17-23-32-37)30-22-16-11-13-18-24-33-38/h34-35H,3-33,37-38H2,1-2H3
InChIKeyTVJHNKFOYZQZCP-UHFFFAOYSA-N
XLogP11.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine with MolForge

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Related Compounds

8-(4-heptyl-2,5-dioctylcyclohexyl)octan-1-amine
CID 174176703
10-[3-butyl-1,2-bis(hydroxymethyl)cyclohexyl]decan-1-ol
CID 70440646
8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
CID 156680959
8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine
CID 154946343
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
2-dodecylcyclohexan-1-amine
CID 63400047
2-heptylcyclohexan-1-amine
CID 23132318
trans-(1S,2R)-2-octylcyclopentan-1-amine
CID 97292499
trans-(1S,2S)-1-ethyl-2-heptylcyclopentane
CID 175197427
2-pentylcyclohexan-1-amine
CID 23132313

Frequently Asked Questions

What is the IUPAC name of 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine?
The IUPAC name of 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine (CID 166653740) is 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine.
What is the SMILES notation for 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine?
The canonical SMILES for 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine is CCCCCCCCC1C(CCCCCC)CCCC1(CCCCCCCCN)CCCCCCCCN.
What is the InChIKey of 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine?
The InChIKey is TVJHNKFOYZQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2/c1-3-5-7-9-14-20-28-35-34(26-19-8-6-4-2)27-25-31-36(35,29-21-15-10-12-17-23-32-37)30-22-16-11-13-18-24-33-38/h34-35H,3-33,37-38H2,1-2H3.
What are the key properties of 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine?
8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine has a molecular weight of 535.00 g/mol, XLogP of 11.49, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine is sourced from PubChem (CID 166653740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).