3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile

C16H21NO — CID 65401453

IUPAC3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(CCCOc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-14-8-10-16(12-14,13-17)9-5-11-18-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyQOKBDKQENPGBBJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.18
Rot. Bonds5

About 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile

3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile (PubChem CID 65401453) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
PubChem CID65401453
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(CCCOc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-14-8-10-16(12-14,13-17)9-5-11-18-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyQOKBDKQENPGBBJ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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

4-methyl-1-(3-phenoxypropyl)cyclohexan-1-amine
CID 55157069
1-hexyl-3-methylcyclopentane-1-carbonitrile
CID 65403275
1-(2-phenoxyethyl)cycloheptane-1-carbonitrile
CID 65389721
4-methyl-1-(2-phenoxyethyl)cyclohexane-1-carboxylic acid
CID 65393665
1-[2-[4-(4-hexoxyphenyl)phenyl]ethyl]-3-methylcyclohexane-1-carbonitrile
CID 19800756
[3-methyl-1-(3-phenoxypropoxy)cyclopentyl]methanamine
CID 65051676
3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
CID 130514235
1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
CID 65414927
3-(3-chloro-1-methylcyclopentyl)propoxybenzene
CID 116540356
1-butyl-3-methylcyclohexane-1-carbonitrile
CID 65377466
2-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395649
1-(8-hydroxyoctyl)-3-[4-[4-(3-methylbutoxy)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 67898541

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile?
The IUPAC name of 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile (CID 65401453) is 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile is CC1CCC(C#N)(CCCOc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile?
The InChIKey is QOKBDKQENPGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-14-8-10-16(12-14,13-17)9-5-11-18-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile?
3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-phenoxypropyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 65401453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).