1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile

C17H23NO — CID 79129368

IUPAC1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCCC(O)(C(C)C)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C17H23NO/c1-4-17(19,13(2)3)16(12-18)11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,13,19H,4,7,9,11H2,1-3H3
InChIKeyXNYYVLZHWANZNO-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.58
Rot. Bonds3

About 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79129368) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79129368
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCCC(O)(C(C)C)C1(C#N)CCCc2ccccc21
InChIInChI=1S/C17H23NO/c1-4-17(19,13(2)3)16(12-18)11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,13,19H,4,7,9,11H2,1-3H3
InChIKeyXNYYVLZHWANZNO-UHFFFAOYSA-N
XLogP3.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-3-methylbutan-2-yl)-2,3-dihydroindene-1-carbonitrile
CID 79129351
1-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79126337
2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3-methylbutan-2-ol
CID 79127744
1-(butan-2-ylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 54908045
1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115429
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115593
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-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 43809321
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
1-(1-hydroxy-2,2-dimethylcyclohexyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79842173

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79129368) is 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is CCC(O)(C(C)C)C1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is XNYYVLZHWANZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-17(19,13(2)3)16(12-18)11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,13,19H,4,7,9,11H2,1-3H3.
What are the key properties of 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-methylpentan-3-yl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79129368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).