2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol

C27H39NO2 — CID 10223249

IUPAC2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol
SMILESCCCCCc1ccc(C2(O)CCC(OCc3ccccc3)CC2CN(C)C)cc1
InChIInChI=1S/C27H39NO2/c1-4-5-7-10-22-13-15-24(16-14-22)27(29)18-17-26(19-25(27)20-28(2)3)30-21-23-11-8-6-9-12-23/h6,8-9,11-16,25-26,29H,4-5,7,10,17-21H2,1-3H3
InChIKeyVCUAUFHHJYCCAA-UHFFFAOYSA-N
MW409.61 g/mol
LogP5.55
Rot. Bonds10

About 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol

2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol (PubChem CID 10223249) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol
PubChem CID10223249
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol
SMILESCCCCCc1ccc(C2(O)CCC(OCc3ccccc3)CC2CN(C)C)cc1
InChIInChI=1S/C27H39NO2/c1-4-5-7-10-22-13-15-24(16-14-22)27(29)18-17-26(19-25(27)20-28(2)3)30-21-23-11-8-6-9-12-23/h6,8-9,11-16,25-26,29H,4-5,7,10,17-21H2,1-3H3
InChIKeyVCUAUFHHJYCCAA-UHFFFAOYSA-N
XLogP5.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
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 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol?
The IUPAC name of 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol (CID 10223249) is 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol is CCCCCc1ccc(C2(O)CCC(OCc3ccccc3)CC2CN(C)C)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol?
The InChIKey is VCUAUFHHJYCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-4-5-7-10-22-13-15-24(16-14-22)27(29)18-17-26(19-25(27)20-28(2)3)30-21-23-11-8-6-9-12-23/h6,8-9,11-16,25-26,29H,4-5,7,10,17-21H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol?
2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol has a molecular weight of 409.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-(4-pentylphenyl)-4-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 10223249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).