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

C30H47NO2 — CID 163915654

IUPAC1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)C)c(C)c1)c1ccc(OCCCCCN)c(C)c1
InChIInChI=1S/C30H47NO2/c1-7-30(8-2,26-14-12-25(23(5)20-26)13-16-28(32)22(3)4)27-15-17-29(24(6)21-27)33-19-11-9-10-18-31/h12,14-15,17,20-22,28,32H,7-11,13,16,18-19,31H2,1-6H3
InChIKeyQVZYHSOTIHXDOB-UHFFFAOYSA-N
MW453.71 g/mol
LogP6.87
Rot. Bonds14

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

1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol (PubChem CID 163915654) has the molecular formula C30H47NO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol
PubChem CID163915654
Molecular FormulaC30H47NO2
Molecular Weight453.71 g/mol
Exact Mass453.36
IUPAC Name1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)C)c(C)c1)c1ccc(OCCCCCN)c(C)c1
InChIInChI=1S/C30H47NO2/c1-7-30(8-2,26-14-12-25(23(5)20-26)13-16-28(32)22(3)4)27-15-17-29(24(6)21-27)33-19-11-9-10-18-31/h12,14-15,17,20-22,28,32H,7-11,13,16,18-19,31H2,1-6H3
InChIKeyQVZYHSOTIHXDOB-UHFFFAOYSA-N
XLogP6.87
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 56.87
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]-4-methylpentan-3-ol?
The IUPAC name of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol (CID 163915654) is 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol.
What is the SMILES notation for 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol?
The canonical SMILES for 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol is CCC(CC)(c1ccc(CCC(O)C(C)C)c(C)c1)c1ccc(OCCCCCN)c(C)c1.
What is the InChIKey of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol?
The InChIKey is QVZYHSOTIHXDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO2/c1-7-30(8-2,26-14-12-25(23(5)20-26)13-16-28(32)22(3)4)27-15-17-29(24(6)21-27)33-19-11-9-10-18-31/h12,14-15,17,20-22,28,32H,7-11,13,16,18-19,31H2,1-6H3.
What are the key properties of 1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol?
1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol has a molecular weight of 453.71 g/mol, XLogP of 6.87, 14 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]-4-methylpentan-3-ol is sourced from PubChem (CID 163915654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).