8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine

C38H78N2 — CID 156680959

IUPAC8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1CCC(CCCCCCCCN)C(CCCCCCCCN)C1CCCCCCCC
InChIInChI=1S/C38H78N2/c1-3-5-7-9-15-21-27-35-31-32-36(28-22-16-11-13-19-25-33-39)38(30-24-18-12-14-20-26-34-40)37(35)29-23-17-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3
InChIKeyFUMZCBYPVXPEBY-UHFFFAOYSA-N
MW563.06 g/mol
LogP12.12
Rot. Bonds30

About 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine

8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine (PubChem CID 156680959) has the molecular formula C38H78N2 and a molecular weight of 563.06 g/mol. Its IUPAC name is 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine.

Molecular Properties

Compound Name8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
PubChem CID156680959
Molecular FormulaC38H78N2
Molecular Weight563.06 g/mol
Exact Mass562.62
IUPAC Name8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1CCC(CCCCCCCCN)C(CCCCCCCCN)C1CCCCCCCC
InChIInChI=1S/C38H78N2/c1-3-5-7-9-15-21-27-35-31-32-36(28-22-16-11-13-19-25-33-39)38(30-24-18-12-14-20-26-34-40)37(35)29-23-17-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3
InChIKeyFUMZCBYPVXPEBY-UHFFFAOYSA-N
XLogP12.12
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine with MolForge

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Related Compounds

(2,3-dihexyl-6-nonylcyclohexyl)methanamine
CID 161402447
8-(4-heptyl-2,5-dioctylcyclohexyl)octan-1-amine
CID 174176703
hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;1-hexyl-2,3,4-trioctylcyclohexane
CID 158828097
7-(2-amino-5-hexylcyclopentyl)heptan-1-ol
CID 23220320
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
molecular nitrogen;octan-1-amine
CID 174577899
molecular nitrogen;nonan-1-amine
CID 174563205
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
tridecan-1-amine;undecan-1-amine
CID 23045943
dotetracontan-1-amine
CID 14550497

Frequently Asked Questions

What is the IUPAC name of 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine?
The IUPAC name of 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine (CID 156680959) is 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine.
What is the SMILES notation for 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine?
The canonical SMILES for 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine is CCCCCCCCC1CCC(CCCCCCCCN)C(CCCCCCCCN)C1CCCCCCCC.
What is the InChIKey of 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine?
The InChIKey is FUMZCBYPVXPEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N2/c1-3-5-7-9-15-21-27-35-31-32-36(28-22-16-11-13-19-25-33-39)38(30-24-18-12-14-20-26-34-40)37(35)29-23-17-10-8-6-4-2/h35-38H,3-34,39-40H2,1-2H3.
What are the key properties of 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine?
8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine has a molecular weight of 563.06 g/mol, XLogP of 12.12, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(8-aminooctyl)-3,4-dioctylcyclohexyl]octan-1-amine is sourced from PubChem (CID 156680959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).