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

C16H21NO — CID 104650512

IUPAC1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOCCCCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C16H21NO/c1-18-12-5-4-10-16(13-17)11-6-8-14-7-2-3-9-15(14)16/h2-3,7,9H,4-6,8,10-12H2,1H3
InChIKeyQPGGTDVJOBWSLP-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.60
Rot. Bonds5

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

1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 104650512) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID104650512
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOCCCCC1(C#N)CCCc2ccccc21
InChIInChI=1S/C16H21NO/c1-18-12-5-4-10-16(13-17)11-6-8-14-7-2-3-9-15(14)16/h2-3,7,9H,4-6,8,10-12H2,1H3
InChIKeyQPGGTDVJOBWSLP-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypropyl)-2,3-dihydroindene-1-carbonitrile
CID 65409010
1-octyl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376390
1-(2-methoxyethyl)-2,3-dihydroindene-1-carbonitrile
CID 65407473
1-[3-(2-methoxyethoxy)propyl]-2,3-dihydroindene-1-carbonitrile
CID 103415058
1-[2-(2-hydroxyethoxy)ethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 114277353
1-butyl-2,3-dihydroindene-1-carbonitrile
CID 65408816
1-(2-methylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 65376812
1-(5-fluoropentyl)-2,3-dihydroindene-1-carbonitrile
CID 114280383
1-(3-ethylsulfonylpropyl)-2,3-dihydroindene-1-carbonitrile
CID 65408044
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
4-(chloromethyl)-4-[2-(3-methoxypropoxy)ethyl]-2,3-dihydro-1H-naphthalene
CID 103184988
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 104650512) is 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is COCCCCC1(C#N)CCCc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is QPGGTDVJOBWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-18-12-5-4-10-16(13-17)11-6-8-14-7-2-3-9-15(14)16/h2-3,7,9H,4-6,8,10-12H2,1H3.
What are the key properties of 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 104650512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).