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

C16H21NO2 — CID 116503426

IUPAC1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C16H21NO2/c1-12(10-19-2)15(18)16(11-17)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,12,15,18H,5,7,9-10H2,1-2H3
InChIKeyLLXYGWKNACOHRD-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds4

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

1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 116503426) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID116503426
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOCC(C)C(O)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C16H21NO2/c1-12(10-19-2)15(18)16(11-17)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,12,15,18H,5,7,9-10H2,1-2H3
InChIKeyLLXYGWKNACOHRD-UHFFFAOYSA-N
XLogP2.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3-methoxy-2-methylpropan-1-ol
CID 116503441
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
CID 79128988
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
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-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 104650512
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477
1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106889628
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 116503426) is 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is COCC(C)C(O)C1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is LLXYGWKNACOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(10-19-2)15(18)16(11-17)9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,12,15,18H,5,7,9-10H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 2.43, 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-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 116503426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).