3-[(3-amino-2-methylphenoxy)methyl]benzonitrile

C15H14N2O — CID 43381829

IUPAC3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
SMILESCc1c(N)cccc1OCc1cccc(C#N)c1
InChIInChI=1S/C15H14N2O/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyYNOHFTVEXXJBGM-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.03
Rot. Bonds3

About 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile

3-[(3-amino-2-methylphenoxy)methyl]benzonitrile (PubChem CID 43381829) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
PubChem CID43381829
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
SMILESCc1c(N)cccc1OCc1cccc(C#N)c1
InChIInChI=1S/C15H14N2O/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3
InChIKeyYNOHFTVEXXJBGM-UHFFFAOYSA-N
XLogP3.03
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-[(3-bromophenyl)methoxy]-2-methylaniline
CID 43437900
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
2-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437803
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile
CID 134282541

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile (CID 43381829) is 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile is Cc1c(N)cccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile?
The InChIKey is YNOHFTVEXXJBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-11-14(17)6-3-7-15(11)18-10-13-5-2-4-12(8-13)9-16/h2-8H,10,17H2,1H3.
What are the key properties of 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile?
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43381829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).