5-(aminomethyl)-4-bromo-2-methoxybenzonitrile

C9H9BrN2O — CID 171014235

IUPAC5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
SMILESCOc1cc(Br)c(CN)cc1C#N
InChIInChI=1S/C9H9BrN2O/c1-13-9-3-8(10)6(4-11)2-7(9)5-12/h2-3H,4,11H2,1H3
InChIKeyUPDHDVZDFBADOG-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.79
Rot. Bonds2

About 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile

5-(aminomethyl)-4-bromo-2-methoxybenzonitrile (PubChem CID 171014235) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
PubChem CID171014235
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
SMILESCOc1cc(Br)c(CN)cc1C#N
InChIInChI=1S/C9H9BrN2O/c1-13-9-3-8(10)6(4-11)2-7(9)5-12/h2-3H,4,11H2,1H3
InChIKeyUPDHDVZDFBADOG-UHFFFAOYSA-N
XLogP1.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
5-(hydroxymethyl)-4-iodo-2-methoxybenzonitrile
CID 131285021
(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)methanamine
CID 117460840
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile?
The IUPAC name of 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile (CID 171014235) is 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile?
The canonical SMILES for 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile is COc1cc(Br)c(CN)cc1C#N.
What is the InChIKey of 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile?
The InChIKey is UPDHDVZDFBADOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-13-9-3-8(10)6(4-11)2-7(9)5-12/h2-3H,4,11H2,1H3.
What are the key properties of 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile?
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile has a molecular weight of 241.09 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-bromo-2-methoxybenzonitrile is sourced from PubChem (CID 171014235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).