N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

C17H19BrN2O4 — CID 119123536

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H19BrN2O4/c1-11-4-5-12(6-15(11)20(21)22)9-19-10-13-7-16(23-2)17(24-3)8-14(13)18/h4-8,19H,9-10H2,1-3H3
InChIKeyMQLNDXMDGQHOPB-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.97
Rot. Bonds7

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (PubChem CID 119123536) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
PubChem CID119123536
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCOc1cc(Br)c(CNCc2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H19BrN2O4/c1-11-4-5-12(6-15(11)20(21)22)9-19-10-13-7-16(23-2)17(24-3)8-14(13)18/h4-8,19H,9-10H2,1-3H3
InChIKeyMQLNDXMDGQHOPB-UHFFFAOYSA-N
XLogP3.97
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine 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-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60777643
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (CID 119123536) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is COc1cc(Br)c(CNCc2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The InChIKey is MQLNDXMDGQHOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-11-4-5-12(6-15(11)20(21)22)9-19-10-13-7-16(23-2)17(24-3)8-14(13)18/h4-8,19H,9-10H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine has a molecular weight of 395.25 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 119123536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).