3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline

C16H19BrN2O — CID 61420019

IUPAC3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
SMILESCOc1cccc(CN(C)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(18)9-16(13)17/h3-9H,10-11,18H2,1-2H3
InChIKeyRNOBYDDSBNTJGL-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.67
Rot. Bonds5

About 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline

3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline (PubChem CID 61420019) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
PubChem CID61420019
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
SMILESCOc1cccc(CN(C)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(18)9-16(13)17/h3-9H,10-11,18H2,1-2H3
InChIKeyRNOBYDDSBNTJGL-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

5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 62100733
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylaniline
CID 61418042
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
3-bromo-4-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65483308
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
3-[[benzyl(methyl)amino]methyl]-4-methoxyaniline
CID 43247150
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
3-methoxy-5-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 81150368
3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
CID 61415895

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline (CID 61420019) is 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline is COc1cccc(CN(C)Cc2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The InChIKey is RNOBYDDSBNTJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(18)9-16(13)17/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline 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 3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 61420019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).