3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile

C17H18N2O2 — CID 103566569

IUPAC3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC(CN)c2ccccc2C)c1
InChIInChI=1S/C17H18N2O2/c1-12-5-3-4-6-16(12)17(11-19)21-15-8-13(10-18)7-14(9-15)20-2/h3-9,17H,11,19H2,1-2H3
InChIKeyYILBVALNLXMGSZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds5

About 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile

3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile (PubChem CID 103566569) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile
PubChem CID103566569
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC(CN)c2ccccc2C)c1
InChIInChI=1S/C17H18N2O2/c1-12-5-3-4-6-16(12)17(11-19)21-15-8-13(10-18)7-14(9-15)20-2/h3-9,17H,11,19H2,1-2H3
InChIKeyYILBVALNLXMGSZ-UHFFFAOYSA-N
XLogP2.95
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-1-(2-methylphenyl)ethoxy]benzonitrile
CID 55018955
2-(4-bromo-3,5-dimethylphenoxy)-2-(2-bromophenyl)ethanamine
CID 107722774
2-(2-bromophenyl)-2-(3,5-dimethylphenoxy)ethanamine
CID 55022743
2-(2,4-dibromophenoxy)-2-(2-methylphenyl)ethanamine
CID 64721518
3-(2-amino-2-phenylethoxy)-5-methoxybenzonitrile
CID 103567459
4-(2-amino-1-phenylethoxy)benzonitrile
CID 55017587
2-(3-methoxyphenoxy)-2-phenylethanamine
CID 55017396
3-(2-amino-1-pyridin-2-ylpropoxy)-5-methoxybenzonitrile
CID 103566567
3-amino-1-(3-methoxyphenyl)-2-(2-methylphenyl)propan-1-ol
CID 65186124
2-(2-bromophenyl)-2-(4-methylphenoxy)ethanamine
CID 55022309
2-(2-bromophenyl)-2-(3-methylphenoxy)ethanamine
CID 55022790
2-(2,3-dichlorophenoxy)-2-(2-methylphenyl)ethanamine
CID 55018621

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile (CID 103566569) is 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OC(CN)c2ccccc2C)c1.
What is the InChIKey of 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile?
The InChIKey is YILBVALNLXMGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-5-3-4-6-16(12)17(11-19)21-15-8-13(10-18)7-14(9-15)20-2/h3-9,17H,11,19H2,1-2H3.
What are the key properties of 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile?
3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-methylphenyl)ethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).