2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile

C17H17BrN2O — CID 115962742

IUPAC2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cc(Br)cc(CCN)c1OCc1ccccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-12-8-16(18)9-13(6-7-19)17(12)21-11-15-5-3-2-4-14(15)10-20/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyNIHHPNGIXYROFF-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.71
Rot. Bonds5

About 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile

2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile (PubChem CID 115962742) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
PubChem CID115962742
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cc(Br)cc(CCN)c1OCc1ccccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-12-8-16(18)9-13(6-7-19)17(12)21-11-15-5-3-2-4-14(15)10-20/h2-5,8-9H,6-7,11,19H2,1H3
InChIKeyNIHHPNGIXYROFF-UHFFFAOYSA-N
XLogP3.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962640
2-[5-bromo-2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 115962661
3-[[2-(aminomethyl)-4-bromo-6-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 115960853
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
2-[5-bromo-3-methyl-2-(1-phenylethoxy)phenyl]ethanamine
CID 115962662
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621566
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile (CID 115962742) is 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile is Cc1cc(Br)cc(CCN)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile?
The InChIKey is NIHHPNGIXYROFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-12-8-16(18)9-13(6-7-19)17(12)21-11-15-5-3-2-4-14(15)10-20/h2-5,8-9H,6-7,11,19H2,1H3.
What are the key properties of 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile?
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 115962742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).