1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol

C31H49NO2 — CID 57473516

IUPAC1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCCCCCN)c(C)c2)cc1C
InChIInChI=1S/C31H49NO2/c1-7-30(33,8-2)19-18-26-14-15-27(22-24(26)5)31(9-3,10-4)28-16-17-29(25(6)23-28)34-21-13-11-12-20-32/h14-17,22-23,33H,7-13,18-21,32H2,1-6H3
InChIKeyFPDQSXITPGJHMO-UHFFFAOYSA-N
MW467.74 g/mol
LogP7.40
Rot. Bonds15

About 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol

1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol (PubChem CID 57473516) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol.

Molecular Properties

Compound Name1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol
PubChem CID57473516
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Name1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol
SMILESCCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCCCCCN)c(C)c2)cc1C
InChIInChI=1S/C31H49NO2/c1-7-30(33,8-2)19-18-26-14-15-27(22-24(26)5)31(9-3,10-4)28-16-17-29(25(6)23-28)34-21-13-11-12-20-32/h14-17,22-23,33H,7-13,18-21,32H2,1-6H3
InChIKeyFPDQSXITPGJHMO-UHFFFAOYSA-N
XLogP7.40
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol?
The IUPAC name of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol (CID 57473516) is 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol.
What is the SMILES notation for 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol?
The canonical SMILES for 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol is CCC(O)(CC)CCc1ccc(C(CC)(CC)c2ccc(OCCCCCN)c(C)c2)cc1C.
What is the InChIKey of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol?
The InChIKey is FPDQSXITPGJHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO2/c1-7-30(33,8-2)19-18-26-14-15-27(22-24(26)5)31(9-3,10-4)28-16-17-29(25(6)23-28)34-21-13-11-12-20-32/h14-17,22-23,33H,7-13,18-21,32H2,1-6H3.
What are the key properties of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol?
1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol has a molecular weight of 467.74 g/mol, XLogP of 7.40, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-ethylpentan-3-ol is sourced from PubChem (CID 57473516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).