4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile

C19H27NO — CID 65402654

IUPAC4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCOc1ccccc1CC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27NO/c1-18(2,3)16-9-11-19(14-20,12-10-16)13-15-7-5-6-8-17(15)21-4/h5-8,16H,9-13H2,1-4H3
InChIKeyNSMCXBABXGMYNQ-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.98
Rot. Bonds3

About 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile

4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65402654) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65402654
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCOc1ccccc1CC1(C#N)CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H27NO/c1-18(2,3)16-9-11-19(14-20,12-10-16)13-15-7-5-6-8-17(15)21-4/h5-8,16H,9-13H2,1-4H3
InChIKeyNSMCXBABXGMYNQ-UHFFFAOYSA-N
XLogP4.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390367
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
4-tert-butyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402458
3-[(2-methoxyphenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408987
4-tert-butyl-N-[2-(2-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 783786
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
4-tert-butyl-1-[(2-methoxy-5-methylphenyl)methyl]cyclohexan-1-ol
CID 63406908
1-[(2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65050430
1-[(2-methoxyphenyl)methyl]-4-methyl-3,4-dihydro-2H-naphthalen-1-amine
CID 115419799
[4-ethyl-1-[(2-methoxyphenyl)methyl]cyclohexyl]methanamine
CID 65394529
3-ethyl-1-[(2-methoxyphenyl)methyl]cyclopentan-1-amine
CID 64514568

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile (CID 65402654) is 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile is COc1ccccc1CC1(C#N)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is NSMCXBABXGMYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-18(2,3)16-9-11-19(14-20,12-10-16)13-15-7-5-6-8-17(15)21-4/h5-8,16H,9-13H2,1-4H3.
What are the key properties of 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65402654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).