1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile

C17H23NO2 — CID 106676573

IUPAC1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOC(C)(C)CC(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C17H23NO2/c1-16(2,20-3)11-15(19)17(12-18)10-6-8-13-7-4-5-9-14(13)17/h4-5,7,9,15,19H,6,8,10-11H2,1-3H3
InChIKeyYKMXGYQZXBGSGE-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.96
Rot. Bonds4

About 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 106676573) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID106676573
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOC(C)(C)CC(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C17H23NO2/c1-16(2,20-3)11-15(19)17(12-18)10-6-8-13-7-4-5-9-14(13)17/h4-5,7,9,15,19H,6,8,10-11H2,1-3H3
InChIKeyYKMXGYQZXBGSGE-UHFFFAOYSA-N
XLogP2.96
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 116503426
ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
CID 79128988
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124090
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106889628
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477
1-(1-hydroxy-2,2-dimethylcyclohexyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79842173
1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136549
1-[2-(aminomethyl)-3,4-dihydro-1H-naphthalen-2-yl]-3-methoxy-3-methylbutan-1-ol
CID 106676605
1-(1-hydroxypentyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 102080429

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 106676573) is 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is COC(C)(C)CC(O)C1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is YKMXGYQZXBGSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,20-3)11-15(19)17(12-18)10-6-8-13-7-4-5-9-14(13)17/h4-5,7,9,15,19H,6,8,10-11H2,1-3H3.
What are the key properties of 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 106676573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).