3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile

C17H22N2 — CID 43408898

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC3CCCCC32)c1
InChIInChI=1S/C17H22N2/c18-12-14-5-3-6-15(11-14)13-19-10-4-8-16-7-1-2-9-17(16)19/h3,5-6,11,16-17H,1-2,4,7-10,13H2
InChIKeySKJWGHFWLIXAHV-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.71
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile (PubChem CID 43408898) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
PubChem CID43408898
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC3CCCCC32)c1
InChIInChI=1S/C17H22N2/c18-12-14-5-3-6-15(11-14)13-19-10-4-8-16-7-1-2-9-17(16)19/h3,5-6,11,16-17H,1-2,4,7-10,13H2
InChIKeySKJWGHFWLIXAHV-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
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5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
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3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
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3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
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3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
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1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile (CID 43408898) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile is N#Cc1cccc(CN2CCCC3CCCCC32)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile?
The InChIKey is SKJWGHFWLIXAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c18-12-14-5-3-6-15(11-14)13-19-10-4-8-16-7-1-2-9-17(16)19/h3,5-6,11,16-17H,1-2,4,7-10,13H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 43408898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).