4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile

C18H17NO2 — CID 114484277

IUPAC4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc2c1CCC2O
InChIInChI=1S/C18H17NO2/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17,20H,7-8,11H2,1H3
InChIKeyPHZMASSMJHJUME-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.43
Rot. Bonds3

About 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile

4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile (PubChem CID 114484277) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
PubChem CID114484277
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc2c1CCC2O
InChIInChI=1S/C18H17NO2/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17,20H,7-8,11H2,1H3
InChIKeyPHZMASSMJHJUME-UHFFFAOYSA-N
XLogP3.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
CID 60728066
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114479486
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
CID 63090985
2-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]acetonitrile
CID 63090888
4-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 63091043
4-[(3-methyl-2-pyridinyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 112650653
4-[(2-methyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 63091210
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
(1R)-4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol
CID 95012649
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 63089486
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile (CID 114484277) is 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc2c1CCC2O.
What is the InChIKey of 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The InChIKey is PHZMASSMJHJUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17,20H,7-8,11H2,1H3.
What are the key properties of 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).