3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile

C16H15BrN2O2 — CID 60889843

IUPAC3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(CN)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7H,9-10,19H2,1H3
InChIKeyOTKBSGZZUKWUCX-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.37
Rot. Bonds5

About 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile

3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 60889843) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID60889843
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(CN)cc(Br)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7H,9-10,19H2,1H3
InChIKeyOTKBSGZZUKWUCX-UHFFFAOYSA-N
XLogP3.37
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
[4-[(3-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methanamine
CID 60889253
[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60888896
[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 43622274
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-[[2-methoxy-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 60888801
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile (CID 60889843) is 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(CN)cc(Br)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is OTKBSGZZUKWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-7-13(9-19)6-14(17)16(15)21-10-12-4-2-3-11(5-12)8-18/h2-7H,9-10,19H2,1H3.
What are the key properties of 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile?
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 60889843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).