4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile

C17H18N2O — CID 107658671

IUPAC4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
SMILESCNC(C)c1cccc(Oc2cc(C#N)ccc2C)c1
InChIInChI=1S/C17H18N2O/c1-12-7-8-14(11-18)9-17(12)20-16-6-4-5-15(10-16)13(2)19-3/h4-10,13,19H,1-3H3
InChIKeyLPWMJEWEMVHSFE-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.94
Rot. Bonds4

About 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile

4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile (PubChem CID 107658671) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
PubChem CID107658671
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile
SMILESCNC(C)c1cccc(Oc2cc(C#N)ccc2C)c1
InChIInChI=1S/C17H18N2O/c1-12-7-8-14(11-18)9-17(12)20-16-6-4-5-15(10-16)13(2)19-3/h4-10,13,19H,1-3H3
InChIKeyLPWMJEWEMVHSFE-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659207
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
3-methoxy-4-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 104848009
N-methyl-1-(3-naphthalen-1-yloxyphenyl)ethanamine
CID 79166432
N-methyl-1-[3-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 79170154
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
1-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 61482062
N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 107284781
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
1-[3-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 79167201
3-[[4-[1-(ethylamino)ethyl]-2-pyridinyl]oxy]-4-methylbenzonitrile
CID 107658698

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile (CID 107658671) is 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile is CNC(C)c1cccc(Oc2cc(C#N)ccc2C)c1.
What is the InChIKey of 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile?
The InChIKey is LPWMJEWEMVHSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-7-8-14(11-18)9-17(12)20-16-6-4-5-15(10-16)13(2)19-3/h4-10,13,19H,1-3H3.
What are the key properties of 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile?
4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[1-(methylamino)ethyl]phenoxy]benzonitrile is sourced from PubChem (CID 107658671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).