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

C15H17BrN2O — CID 115212471

IUPAC4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
SMILESCOc1ccc(CNCc2ccc(N)cc2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-19-15-7-4-12(8-14(15)16)10-18-9-11-2-5-13(17)6-3-11/h2-8,18H,9-10,17H2,1H3
InChIKeyMPBVLHFWHZHJCI-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.33
Rot. Bonds5

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

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline (PubChem CID 115212471) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
PubChem CID115212471
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
SMILESCOc1ccc(CNCc2ccc(N)cc2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-19-15-7-4-12(8-14(15)16)10-18-9-11-2-5-13(17)6-3-11/h2-8,18H,9-10,17H2,1H3
InChIKeyMPBVLHFWHZHJCI-UHFFFAOYSA-N
XLogP3.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
1-(3-bromo-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 29223796
1-(3-bromo-4-methoxyphenyl)-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 55378408
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline?
The IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline (CID 115212471) is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline.
What is the SMILES notation for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline?
The canonical SMILES for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline is COc1ccc(CNCc2ccc(N)cc2)cc1Br.
What is the InChIKey of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline?
The InChIKey is MPBVLHFWHZHJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-19-15-7-4-12(8-14(15)16)10-18-9-11-2-5-13(17)6-3-11/h2-8,18H,9-10,17H2,1H3.
What are the key properties of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline?
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline has a molecular weight of 321.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline is sourced from PubChem (CID 115212471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).