4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile

C17H17BrN2O — CID 106788068

IUPAC4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)Cc2ccccc2Br)ccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-20(12-15-5-3-4-6-16(15)18)11-13-7-8-14(10-19)17(9-13)21-2/h3-9H,11-12H2,1-2H3
InChIKeyGRYPKMFWVRUVAE-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.96
Rot. Bonds5

About 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile

4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106788068) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
PubChem CID106788068
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)Cc2ccccc2Br)ccc1C#N
InChIInChI=1S/C17H17BrN2O/c1-20(12-15-5-3-4-6-16(15)18)11-13-7-8-14(10-19)17(9-13)21-2/h3-9H,11-12H2,1-2H3
InChIKeyGRYPKMFWVRUVAE-UHFFFAOYSA-N
XLogP3.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65339662
5-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65344353
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[(2-bromophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299774
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
1-(4-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylmethanamine
CID 60646410
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
N-[(2-bromophenyl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 55027528
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile (CID 106788068) is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile is COc1cc(CN(C)Cc2ccccc2Br)ccc1C#N.
What is the InChIKey of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is GRYPKMFWVRUVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-20(12-15-5-3-4-6-16(15)18)11-13-7-8-14(10-19)17(9-13)21-2/h3-9H,11-12H2,1-2H3.
What are the key properties of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).