N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline

C15H15BrN2O3 — CID 115557735

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
SMILESCOc1cccc(N(C)Cc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O3/c1-17(12-4-3-5-13(9-12)21-2)10-11-6-7-14(16)15(8-11)18(19)20/h3-9H,10H2,1-2H3
InChIKeyZNUDOSDFFSKNAS-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.00
Rot. Bonds5

About N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline

N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline (PubChem CID 115557735) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
PubChem CID115557735
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
SMILESCOc1cccc(N(C)Cc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15BrN2O3/c1-17(12-4-3-5-13(9-12)21-2)10-11-6-7-14(16)15(8-11)18(19)20/h3-9H,10H2,1-2H3
InChIKeyZNUDOSDFFSKNAS-UHFFFAOYSA-N
XLogP4.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
CID 133385941
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
5-[(3-methoxy-N-methylanilino)methyl]-2-methylaniline
CID 62004359
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 66916764
2-fluoro-4-[(3-methoxy-N-methylanilino)methyl]aniline
CID 63189213

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline (CID 115557735) is N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline is COc1cccc(N(C)Cc2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline?
The InChIKey is ZNUDOSDFFSKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-17(12-4-3-5-13(9-12)21-2)10-11-6-7-14(16)15(8-11)18(19)20/h3-9H,10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline?
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline has a molecular weight of 351.20 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline is sourced from PubChem (CID 115557735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).