5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline

C16H19BrN2O — CID 61415802

IUPAC5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-14(17)8-12)11-13-6-7-16(20-2)15(18)9-13/h3-9H,10-11,18H2,1-2H3
InChIKeyILSVXBXDNCRZHY-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.67
Rot. Bonds5

About 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline

5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline (PubChem CID 61415802) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
PubChem CID61415802
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-14(17)8-12)11-13-6-7-16(20-2)15(18)9-13/h3-9H,10-11,18H2,1-2H3
InChIKeyILSVXBXDNCRZHY-UHFFFAOYSA-N
XLogP3.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylaniline
CID 60965802
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
5-(3-bromophenyl)-2-methoxyaniline
CID 115503810
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylaniline
CID 61418042
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
1-N-[(3-bromophenyl)methyl]-3-methoxy-1-N-methylpropane-1,2-diamine
CID 81102377
3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
CID 61415895
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenyl]methanamine
CID 65340886

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline?
The IUPAC name of 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline (CID 61415802) is 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline?
The canonical SMILES for 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline is COc1ccc(CN(C)Cc2cccc(Br)c2)cc1N.
What is the InChIKey of 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline?
The InChIKey is ILSVXBXDNCRZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-14(17)8-12)11-13-6-7-16(20-2)15(18)9-13/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline?
5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline has a molecular weight of 335.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline is sourced from PubChem (CID 61415802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).