4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile

C18H20N2O — CID 60943112

IUPAC4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
SMILESCc1ccccc1CNc1cccc(OCCCC#N)c1
InChIInChI=1S/C18H20N2O/c1-15-7-2-3-8-16(15)14-20-17-9-6-10-18(13-17)21-12-5-4-11-19/h2-3,6-10,13,20H,4-5,12,14H2,1H3
InChIKeyWXUBQCNQJKSNCY-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.29
Rot. Bonds7

About 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile

4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile (PubChem CID 60943112) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
PubChem CID60943112
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
SMILESCc1ccccc1CNc1cccc(OCCCC#N)c1
InChIInChI=1S/C18H20N2O/c1-15-7-2-3-8-16(15)14-20-17-9-6-10-18(13-17)21-12-5-4-11-19/h2-3,6-10,13,20H,4-5,12,14H2,1H3
InChIKeyWXUBQCNQJKSNCY-UHFFFAOYSA-N
XLogP4.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
3-[2-(dimethylamino)ethoxy]-N-[(2-methylphenyl)methyl]aniline
CID 43720831
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
N-[(2-methylphenyl)methyl]-3-phenylmethoxyaniline
CID 54801284
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-[2-(2-methylphenyl)ethyl]-3-propoxyaniline
CID 54800496

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile (CID 60943112) is 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile is Cc1ccccc1CNc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile?
The InChIKey is WXUBQCNQJKSNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-15-7-2-3-8-16(15)14-20-17-9-6-10-18(13-17)21-12-5-4-11-19/h2-3,6-10,13,20H,4-5,12,14H2,1H3.
What are the key properties of 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile?
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile has a molecular weight of 280.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile is sourced from PubChem (CID 60943112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).