N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine

C15H15BrN2O3 — CID 114380972

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-6-2-11(3-7-14)9-17-10-12-4-5-13(16)8-15(12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyBTZKSUSQGYYPNG-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.66
Rot. Bonds6

About N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine

N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 114380972) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID114380972
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-6-2-11(3-7-14)9-17-10-12-4-5-13(16)8-15(12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyBTZKSUSQGYYPNG-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
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-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine (CID 114380972) is N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is BTZKSUSQGYYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-14-6-2-11(3-7-14)9-17-10-12-4-5-13(16)8-15(12)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 351.20 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 114380972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).