2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile

C16H21NO — CID 64739371

IUPAC2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile
SMILESCC1CCC(Oc2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C16H21NO/c1-12-3-6-16(11-13(12)2)18-15-7-4-14(5-8-15)9-10-17/h4-5,7-8,12-13,16H,3,6,9,11H2,1-2H3
InChIKeyDCJJUDRCQWHPQU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.96
Rot. Bonds3

About 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile

2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile (PubChem CID 64739371) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile
PubChem CID64739371
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile
SMILESCC1CCC(Oc2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C16H21NO/c1-12-3-6-16(11-13(12)2)18-15-7-4-14(5-8-15)9-10-17/h4-5,7-8,12-13,16H,3,6,9,11H2,1-2H3
InChIKeyDCJJUDRCQWHPQU-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-cyclopropyloxyphenyl)acetonitrile
CID 84766439
1-(3,4-dimethylcyclohexyl)oxy-4-propan-2-ylbenzene
CID 64765498
4-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64746307
1-[(1R,3R)-3-methylcyclopentyl]oxy-4-propylbenzene
CID 178142508
N-[1-[4-(3,4-dimethylcyclohexyl)oxyphenyl]propylidene]hydroxylamine
CID 77054350
1-[4-(3,4-dimethylcyclohexyl)oxyphenyl]-N-ethylethanamine
CID 64745947
2-(3,4-dimethylcyclohexyl)oxy-4-methoxybenzonitrile
CID 81306903
2-(bromomethyl)-5-(3,4-dimethylcyclohexyl)oxypyridine
CID 79799943
1-(3-methylcyclopentyl)oxy-4-(2-methylpropyl)benzene
CID 178142044
4-(3,4-dimethylcyclohexyl)oxy-2-fluoro-1-methylbenzene
CID 107171488
2-[4-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxyphenyl]acetonitrile
CID 24760295
[2-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methanamine
CID 107275256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile (CID 64739371) is 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile is CC1CCC(Oc2ccc(CC#N)cc2)CC1C.
What is the InChIKey of 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile?
The InChIKey is DCJJUDRCQWHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12-3-6-16(11-13(12)2)18-15-7-4-14(5-8-15)9-10-17/h4-5,7-8,12-13,16H,3,6,9,11H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile?
2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylcyclohexyl)oxyphenyl]acetonitrile is sourced from PubChem (CID 64739371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).