1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile

C19H21NO — CID 79125304

IUPAC1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO/c1-14-5-4-10-19(12-14,13-20)18(21)17-9-8-15-6-2-3-7-16(15)11-17/h2-3,6-9,11,14,18,21H,4-5,10,12H2,1H3
InChIKeyTULPASYQIPQIJJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.59
Rot. Bonds2

About 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile

1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79125304) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79125304
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21NO/c1-14-5-4-10-19(12-14,13-20)18(21)17-9-8-15-6-2-3-7-16(15)11-17/h2-3,6-9,11,14,18,21H,4-5,10,12H2,1H3
InChIKeyTULPASYQIPQIJJ-UHFFFAOYSA-N
XLogP4.59
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79136299
1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 83241735
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 79125304) is 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)c2ccc3ccccc3c2)C1.
What is the InChIKey of 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is TULPASYQIPQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-14-5-4-10-19(12-14,13-20)18(21)17-9-8-15-6-2-3-7-16(15)11-17/h2-3,6-9,11,14,18,21H,4-5,10,12H2,1H3.
What are the key properties of 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 279.38 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79125304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).