2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

C17H21NO — CID 79132640

IUPAC2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCC(O)(C1CC1)C1(C#N)CCc2ccccc2C1
InChIInChI=1S/C17H21NO/c1-2-17(19,15-7-8-15)16(12-18)10-9-13-5-3-4-6-14(13)11-16/h3-6,15,19H,2,7-11H2,1H3
InChIKeyMCRADRZUGMZJDN-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.24
Rot. Bonds3

About 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 79132640) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID79132640
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCCC(O)(C1CC1)C1(C#N)CCc2ccccc2C1
InChIInChI=1S/C17H21NO/c1-2-17(19,15-7-8-15)16(12-18)10-9-13-5-3-4-6-14(13)11-16/h3-6,15,19H,2,7-11H2,1H3
InChIKeyMCRADRZUGMZJDN-UHFFFAOYSA-N
XLogP3.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxybutan-2-yl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79129474
2-(2-hydroxybutan-2-yl)-1,3-dihydroindene-2-carbonitrile
CID 79131068
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
2-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)-1,3-dihydroindene-2-carbonitrile
CID 116536365
2-(1-hydroxy-4-propylcyclohexyl)-1,3-dihydroindene-2-carbonitrile
CID 79115116
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79127168
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
CID 79116035
3-ethyl-1-(2-hydroxy-1,3-dihydroinden-2-yl)cyclopentane-1-carbonitrile
CID 79129142
1-[1-(2-fluorophenyl)-1-hydroxypropyl]cycloheptane-1-carbonitrile
CID 115997291
1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
CID 79128414
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 79132640) is 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is CCC(O)(C1CC1)C1(C#N)CCc2ccccc2C1.
What is the InChIKey of 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is MCRADRZUGMZJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-17(19,15-7-8-15)16(12-18)10-9-13-5-3-4-6-14(13)11-16/h3-6,15,19H,2,7-11H2,1H3.
What are the key properties of 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 255.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 79132640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).