2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile

C17H23NO4 — CID 101348910

IUPAC2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)C2(O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)13(11-18)17(19)7-5-4-6-8-17/h9-10,13,19H,4-8H2,1-3H3
InChIKeyGSMYVIHSMRSZSZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.01
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile

2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 101348910) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID101348910
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)C2(O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)13(11-18)17(19)7-5-4-6-8-17/h9-10,13,19H,4-8H2,1-3H3
InChIKeyGSMYVIHSMRSZSZ-UHFFFAOYSA-N
XLogP3.01
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
[1-(aminomethyl)cyclopropyl]-(3,4,5-trimethoxyphenyl)methanamine
CID 116943456
1-[(4-chloro-3-methoxyphenyl)-hydroxymethyl]cycloheptan-1-ol
CID 103452210
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
ethane;2-(1-hydroxycyclohexyl)-2-(4-methoxycyclohexa-1,5-dien-1-yl)acetonitrile
CID 143207450
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929250
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 101348910) is 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile is COc1cc(C(C#N)C2(O)CCCCC2)cc(OC)c1OC.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is GSMYVIHSMRSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-20-14-9-12(10-15(21-2)16(14)22-3)13(11-18)17(19)7-5-4-6-8-17/h9-10,13,19H,4-8H2,1-3H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 305.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 101348910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).