4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline

C34H52N2O — CID 21294089

IUPAC4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline
SMILESCCCC(CC1(OC2(CC(CCC)c3ccc(N)cc3)CCCCC2)CCCCC1)c1ccc(N)cc1
InChIInChI=1S/C34H52N2O/c1-3-11-29(27-13-17-31(35)18-14-27)25-33(21-7-5-8-22-33)37-34(23-9-6-10-24-34)26-30(12-4-2)28-15-19-32(36)20-16-28/h13-20,29-30H,3-12,21-26,35-36H2,1-2H3
InChIKeyOOIOODXQPBNFNU-UHFFFAOYSA-N
MW504.80 g/mol
LogP9.52
Rot. Bonds12

About 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline

4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline (PubChem CID 21294089) has the molecular formula C34H52N2O and a molecular weight of 504.80 g/mol. Its IUPAC name is 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline
PubChem CID21294089
Molecular FormulaC34H52N2O
Molecular Weight504.80 g/mol
Exact Mass504.41
IUPAC Name4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline
SMILESCCCC(CC1(OC2(CC(CCC)c3ccc(N)cc3)CCCCC2)CCCCC1)c1ccc(N)cc1
InChIInChI=1S/C34H52N2O/c1-3-11-29(27-13-17-31(35)18-14-27)25-33(21-7-5-8-22-33)37-34(23-9-6-10-24-34)26-30(12-4-2)28-15-19-32(36)20-16-28/h13-20,29-30H,3-12,21-26,35-36H2,1-2H3
InChIKeyOOIOODXQPBNFNU-UHFFFAOYSA-N
XLogP9.52
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline?
The IUPAC name of 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline (CID 21294089) is 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline.
What is the SMILES notation for 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline?
The canonical SMILES for 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline is CCCC(CC1(OC2(CC(CCC)c3ccc(N)cc3)CCCCC2)CCCCC1)c1ccc(N)cc1.
What is the InChIKey of 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline?
The InChIKey is OOIOODXQPBNFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O/c1-3-11-29(27-13-17-31(35)18-14-27)25-33(21-7-5-8-22-33)37-34(23-9-6-10-24-34)26-30(12-4-2)28-15-19-32(36)20-16-28/h13-20,29-30H,3-12,21-26,35-36H2,1-2H3.
What are the key properties of 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline?
4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline has a molecular weight of 504.80 g/mol, XLogP of 9.52, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[1-[2-(4-aminophenyl)pentyl]cyclohexyl]oxycyclohexyl]pentan-2-yl]aniline is sourced from PubChem (CID 21294089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).