1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile

C18H25NO — CID 79136509

IUPAC1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
SMILESCC(C)c1ccc(C(O)C2(C#N)CCCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-14(2)15-7-9-16(10-8-15)17(20)18(13-19)11-5-3-4-6-12-18/h7-10,14,17,20H,3-6,11-12H2,1-2H3
InChIKeyCUTXIFOEARNKPG-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.71
Rot. Bonds3

About 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile

1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 79136509) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID79136509
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
SMILESCC(C)c1ccc(C(O)C2(C#N)CCCCCC2)cc1
InChIInChI=1S/C18H25NO/c1-14(2)15-7-9-16(10-8-15)17(20)18(13-19)11-5-3-4-6-12-18/h7-10,14,17,20H,3-6,11-12H2,1-2H3
InChIKeyCUTXIFOEARNKPG-UHFFFAOYSA-N
XLogP4.71
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile (CID 79136509) is 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile is CC(C)c1ccc(C(O)C2(C#N)CCCCCC2)cc1.
What is the InChIKey of 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is CUTXIFOEARNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-14(2)15-7-9-16(10-8-15)17(20)18(13-19)11-5-3-4-6-12-18/h7-10,14,17,20H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile?
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 79136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).