1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile

C18H25NO2 — CID 79124042

IUPAC1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCC(C(C)C)CC2)c1
InChIInChI=1S/C18H25NO2/c1-13(2)14-7-9-18(12-19,10-8-14)17(20)15-5-4-6-16(11-15)21-3/h4-6,11,13-14,17,20H,7-10H2,1-3H3
InChIKeyBJGOZUCRDAYRRS-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.08
Rot. Bonds4

About 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile

1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79124042) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79124042
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCOc1cccc(C(O)C2(C#N)CCC(C(C)C)CC2)c1
InChIInChI=1S/C18H25NO2/c1-13(2)14-7-9-18(12-19,10-8-14)17(20)15-5-4-6-16(11-15)21-3/h4-6,11,13-14,17,20H,7-10H2,1-3H3
InChIKeyBJGOZUCRDAYRRS-UHFFFAOYSA-N
XLogP4.08
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79124055
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[hydroxy-(3-propoxyphenyl)methyl]cycloheptane-1-carbonitrile
CID 79124056
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79131144
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886
1-[hydroxy-(5-methylthiophen-2-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79137151
[(3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]hydrazine
CID 105232508
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-propan-2-ylcyclohexan-1-ol
CID 81134950

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79124042) is 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is COc1cccc(C(O)C2(C#N)CCC(C(C)C)CC2)c1.
What is the InChIKey of 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is BJGOZUCRDAYRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(2)14-7-9-18(12-19,10-8-14)17(20)15-5-4-6-16(11-15)21-3/h4-6,11,13-14,17,20H,7-10H2,1-3H3.
What are the key properties of 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 287.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79124042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).