(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane

C33H39NO — CID 159982898

IUPAC(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
SMILESC.Cc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)cc1C
InChIInChI=1S/C32H35NO.CH4/c1-23-13-17-28(21-25(23)3)32(34)12-8-7-9-26-15-19-29(20-16-26)33-30-18-14-24(2)31(22-30)27-10-5-4-6-11-27;/h4-6,10-11,13-22,32-34H,7-9,12H2,1-3H3;1H4/t32-;/m0./s1
InChIKeyOFZOVBYAHXUQAR-UCRKPPETSA-N
MW465.68 g/mol
LogP9.10
Rot. Bonds9

About (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane

(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane (PubChem CID 159982898) has the molecular formula C33H39NO and a molecular weight of 465.68 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
PubChem CID159982898
Molecular FormulaC33H39NO
Molecular Weight465.68 g/mol
Exact Mass465.30
IUPAC Name(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
SMILESC.Cc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)cc1C
InChIInChI=1S/C32H35NO.CH4/c1-23-13-17-28(21-25(23)3)32(34)12-8-7-9-26-15-19-29(20-16-26)33-30-18-14-24(2)31(22-30)27-10-5-4-6-11-27;/h4-6,10-11,13-22,32-34H,7-9,12H2,1-3H3;1H4/t32-;/m0./s1
InChIKeyOFZOVBYAHXUQAR-UCRKPPETSA-N
XLogP9.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 59.10
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

N-[5-[1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl]formamide
CID 20605115
[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate
CID 59119416
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
1-[3-(hydroxymethyl)-4-methylphenyl]-5-[4-(4-methylanilino)phenyl]pentan-1-ol
CID 20605088
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
7-(4-anilinophenyl)heptan-2-ol
CID 101298242
15-(4-anilinophenyl)pentadecan-2-ol
CID 101298326
10-(4-anilinophenyl)decan-2-ol
CID 101298266
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105091644
10-(4-anilinophenyl)decan-5-ol
CID 101298269
17-(4-anilinophenyl)heptadecan-5-ol
CID 101298360
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane?
The IUPAC name of (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane (CID 159982898) is (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane.
What is the SMILES notation for (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane?
The canonical SMILES for (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane is C.Cc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)cc1C.
What is the InChIKey of (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane?
The InChIKey is OFZOVBYAHXUQAR-UCRKPPETSA-N. The full InChI is InChI=1S/C32H35NO.CH4/c1-23-13-17-28(21-25(23)3)32(34)12-8-7-9-26-15-19-29(20-16-26)33-30-18-14-24(2)31(22-30)27-10-5-4-6-11-27;/h4-6,10-11,13-22,32-34H,7-9,12H2,1-3H3;1H4/t32-;/m0./s1.
What are the key properties of (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane?
(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane has a molecular weight of 465.68 g/mol, XLogP of 9.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane is sourced from PubChem (CID 159982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).