8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine

C36H74N2 — CID 154946343

IUPAC8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1(CCCCCCCCN)CC(CCCCCCCCN)CCC1CCCCCC
InChIInChI=1S/C36H74N2/c1-3-5-7-9-15-21-29-36(30-22-16-11-13-18-24-32-38)33-34(25-19-14-10-12-17-23-31-37)27-28-35(36)26-20-8-6-4-2/h34-35H,3-33,37-38H2,1-2H3
InChIKeyVXXZBKYOEQQBIT-UHFFFAOYSA-N
MW535.00 g/mol
LogP11.49
Rot. Bonds28

About 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine

8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine (PubChem CID 154946343) has the molecular formula C36H74N2 and a molecular weight of 535.00 g/mol. Its IUPAC name is 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine.

Molecular Properties

Compound Name8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine
PubChem CID154946343
Molecular FormulaC36H74N2
Molecular Weight535.00 g/mol
Exact Mass534.59
IUPAC Name8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine
SMILESCCCCCCCCC1(CCCCCCCCN)CC(CCCCCCCCN)CCC1CCCCCC
InChIInChI=1S/C36H74N2/c1-3-5-7-9-15-21-29-36(30-22-16-11-13-18-24-32-38)33-34(25-19-14-10-12-17-23-31-37)27-28-35(36)26-20-8-6-4-2/h34-35H,3-33,37-38H2,1-2H3
InChIKeyVXXZBKYOEQQBIT-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'}

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Related Compounds

8-[1-(8-aminooctyl)-3-hexyl-2-octylcyclohexyl]octan-1-amine
CID 166653740
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
4-[(4-aminocyclohexyl)methyl]-2,2-dipentylcyclohexan-1-amine
CID 66973526
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
8-(4-heptyl-2,5-dioctylcyclohexyl)octan-1-amine
CID 174176703
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125

Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine?
The IUPAC name of 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine (CID 154946343) is 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine.
What is the SMILES notation for 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine?
The canonical SMILES for 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine is CCCCCCCCC1(CCCCCCCCN)CC(CCCCCCCCN)CCC1CCCCCC.
What is the InChIKey of 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine?
The InChIKey is VXXZBKYOEQQBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74N2/c1-3-5-7-9-15-21-29-36(30-22-16-11-13-18-24-32-38)33-34(25-19-14-10-12-17-23-31-37)27-28-35(36)26-20-8-6-4-2/h34-35H,3-33,37-38H2,1-2H3.
What are the key properties of 8-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine?
8-[3-(8-aminooctyl)-4-hexyl-3-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-[3-(8-aminooctyl)-4-hexyl-3-octylcyclohexyl]octan-1-amine is sourced from PubChem (CID 154946343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).