4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile

C18H23NO — CID 66392942

IUPAC4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCc1ccc2c(c1)CC(CC1(C#N)CCC(C)CC1)O2
InChIInChI=1S/C18H23NO/c1-13-5-7-18(12-19,8-6-13)11-16-10-15-9-14(2)3-4-17(15)20-16/h3-4,9,13,16H,5-8,10-11H2,1-2H3
InChIKeyOBCFAAFCKVHEPJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.41
Rot. Bonds2

About 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile

4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 66392942) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID66392942
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCc1ccc2c(c1)CC(CC1(C#N)CCC(C)CC1)O2
InChIInChI=1S/C18H23NO/c1-13-5-7-18(12-19,8-6-13)11-16-10-15-9-14(2)3-4-17(15)20-16/h3-4,9,13,16H,5-8,10-11H2,1-2H3
InChIKeyOBCFAAFCKVHEPJ-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentyl]methanamine
CID 66391386
3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 66391779
[4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexyl]methanol
CID 66361165
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile
CID 66360403
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutyl]methanamine
CID 66360102
2-[[1-(bromomethyl)cyclobutyl]methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66392949
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexyl]methanol
CID 66393135
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 66361411
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]oxolane-3-carbonitrile
CID 66362848
2-methyl-N-[[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66360867
[3-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]cyclohexyl]methanamine
CID 66360165

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile (CID 66392942) is 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile is Cc1ccc2c(c1)CC(CC1(C#N)CCC(C)CC1)O2.
What is the InChIKey of 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is OBCFAAFCKVHEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-13-5-7-18(12-19,8-6-13)11-16-10-15-9-14(2)3-4-17(15)20-16/h3-4,9,13,16H,5-8,10-11H2,1-2H3.
What are the key properties of 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile?
4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 66392942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).