1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol

C27H37NO — CID 89288795

IUPAC1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1
InChIInChI=1S/C27H37NO/c1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,29H,5-9,15-16,28H2,1-4H3/b17-14+
InChIKeyAMNKOFVVNGQGJO-SAPNQHFASA-N
MW391.60 g/mol
LogP6.70
Rot. Bonds6

About 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol

1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol (PubChem CID 89288795) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
PubChem CID89288795
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1
InChIInChI=1S/C27H37NO/c1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,29H,5-9,15-16,28H2,1-4H3/b17-14+
InChIKeyAMNKOFVVNGQGJO-SAPNQHFASA-N
XLogP6.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol?
The IUPAC name of 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol (CID 89288795) is 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol is CCC(CC)(c1ccc(N)c(C)c1)c1ccc(/C=C/C2(O)CCCCC2)c(C)c1.
What is the InChIKey of 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol?
The InChIKey is AMNKOFVVNGQGJO-SAPNQHFASA-N. The full InChI is InChI=1S/C27H37NO/c1-5-27(6-2,24-12-13-25(28)21(4)19-24)23-11-10-22(20(3)18-23)14-17-26(29)15-8-7-9-16-26/h10-14,17-19,29H,5-9,15-16,28H2,1-4H3/b17-14+.
What are the key properties of 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol?
1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol has a molecular weight of 391.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl]ethenyl]cyclohexan-1-ol is sourced from PubChem (CID 89288795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).