2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile

C17H16ClNO — CID 19050147

IUPAC2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile
SMILESCc1cc(OCc2cccc(CC#N)c2)cc(C)c1Cl
InChIInChI=1S/C17H16ClNO/c1-12-8-16(9-13(2)17(12)18)20-11-15-5-3-4-14(10-15)6-7-19/h3-5,8-10H,6,11H2,1-2H3
InChIKeyFPWRUFCEFYZFSF-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.60
Rot. Bonds4

About 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile

2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile (PubChem CID 19050147) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile
PubChem CID19050147
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile
SMILESCc1cc(OCc2cccc(CC#N)c2)cc(C)c1Cl
InChIInChI=1S/C17H16ClNO/c1-12-8-16(9-13(2)17(12)18)20-11-15-5-3-4-14(10-15)6-7-19/h3-5,8-10H,6,11H2,1-2H3
InChIKeyFPWRUFCEFYZFSF-UHFFFAOYSA-N
XLogP4.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine
CID 112828338
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 63497021
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
2-chloro-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 19168424
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
CID 82825564
2-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102794503
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
CID 141318106
1-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107558758
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile (CID 19050147) is 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile is Cc1cc(OCc2cccc(CC#N)c2)cc(C)c1Cl.
What is the InChIKey of 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile?
The InChIKey is FPWRUFCEFYZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-8-16(9-13(2)17(12)18)20-11-15-5-3-4-14(10-15)6-7-19/h3-5,8-10H,6,11H2,1-2H3.
What are the key properties of 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile?
2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile has a molecular weight of 285.77 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile is sourced from PubChem (CID 19050147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).