3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile

C17H17ClN2O — CID 60882575

IUPAC3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Cl)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyYIINALBIDNGMRM-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.90
Rot. Bonds6

About 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile

3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile (PubChem CID 60882575) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
PubChem CID60882575
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Cl)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3
InChIKeyYIINALBIDNGMRM-UHFFFAOYSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882737
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N-[[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]methyl]ethanamine
CID 63500792
N-[[5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 103037797
N-[[5-chloro-2-(phenylmethoxymethoxy)phenyl]methyl]ethanamine
CID 102939430
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055704
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
CID 175413603
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215547
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzonitrile
CID 104646106
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile (CID 60882575) is 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile is CCNCc1cc(Cl)ccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
The InChIKey is YIINALBIDNGMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-20-11-15-9-16(18)6-7-17(15)21-12-14-5-3-4-13(8-14)10-19/h3-9,20H,2,11-12H2,1H3.
What are the key properties of 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile?
3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60882575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).