2-[2-(3-methylphenyl)cycloheptyl]acetonitrile

C16H21N — CID 82242576

IUPAC2-[2-(3-methylphenyl)cycloheptyl]acetonitrile
SMILESCc1cccc(C2CCCCCC2CC#N)c1
InChIInChI=1S/C16H21N/c1-13-6-5-8-15(12-13)16-9-4-2-3-7-14(16)10-11-17/h5-6,8,12,14,16H,2-4,7,9-10H2,1H3
InChIKeyXNOFIJSRPMNYRD-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.57
Rot. Bonds2

About 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile

2-[2-(3-methylphenyl)cycloheptyl]acetonitrile (PubChem CID 82242576) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)cycloheptyl]acetonitrile
PubChem CID82242576
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2-[2-(3-methylphenyl)cycloheptyl]acetonitrile
SMILESCc1cccc(C2CCCCCC2CC#N)c1
InChIInChI=1S/C16H21N/c1-13-6-5-8-15(12-13)16-9-4-2-3-7-14(16)10-11-17/h5-6,8,12,14,16H,2-4,7,9-10H2,1H3
InChIKeyXNOFIJSRPMNYRD-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile
CID 82244574
N-[[2-(3-methylphenyl)cycloheptyl]methyl]cyclopropanamine
CID 81025221
methyl 2-[2-(3-methylphenyl)cycloheptyl]acetate
CID 82245972
2-(2-pyridin-3-ylcyclohexyl)acetonitrile
CID 82241256
trans-(1S,2R)-2-(3-methylphenyl)cyclohexan-1-ol
CID 36688903
N-ethyl-2-(3-methylphenyl)cycloheptan-1-amine
CID 62604421
1-methyl-3-[(1S,2R)-2-methylcyclopentyl]benzene
CID 58641993
[2-(3-hydroxyphenyl)cyclohexyl]methyl-dimethylazanium
CID 58810692
[2-(3-hydroxyphenyl)cyclohexyl]methyl-dimethylazanium;methane;hydrochloride
CID 158588851
trans-(1R,2S)-2-(3-methylphenyl)cyclopropan-1-amine;hydrochloride
CID 170914369
3-[(1S,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol
CID 161332431
[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
CID 25220548

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile?
The IUPAC name of 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile (CID 82242576) is 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile.
What is the SMILES notation for 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile?
The canonical SMILES for 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile is Cc1cccc(C2CCCCCC2CC#N)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile?
The InChIKey is XNOFIJSRPMNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13-6-5-8-15(12-13)16-9-4-2-3-7-14(16)10-11-17/h5-6,8,12,14,16H,2-4,7,9-10H2,1H3.
What are the key properties of 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile?
2-[2-(3-methylphenyl)cycloheptyl]acetonitrile has a molecular weight of 227.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)cycloheptyl]acetonitrile is sourced from PubChem (CID 82242576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).