1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C17H23NO — CID 65389386

IUPAC1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1cccc(CC2(C#N)CCC(C)(C)CC2)c1
InChIInChI=1S/C17H23NO/c1-16(2)7-9-17(13-18,10-8-16)12-14-5-4-6-15(11-14)19-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyUXEPTBBXFDLBLN-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.35
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65389386) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65389386
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1cccc(CC2(C#N)CCC(C)(C)CC2)c1
InChIInChI=1S/C17H23NO/c1-16(2)7-9-17(13-18,10-8-16)12-14-5-4-6-15(11-14)19-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyUXEPTBBXFDLBLN-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116930034
1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65392356
1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390367
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
N-[2-(3-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 103698593
cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile
CID 100957093
1-[(3-methoxyphenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81313487
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837117
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
1-[(3-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 79862440
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 65389386) is 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is COc1cccc(CC2(C#N)CCC(C)(C)CC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is UXEPTBBXFDLBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-16(2)7-9-17(13-18,10-8-16)12-14-5-4-6-15(11-14)19-3/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65389386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).