N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine

C15H15BrN2O3 — CID 43222843

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-13-5-2-11(3-6-13)9-17-10-12-4-7-14(16)15(8-12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyYXORXNBBXMFOQE-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.66
Rot. Bonds6

About N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine

N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 43222843) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID43222843
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-13-5-2-11(3-6-13)9-17-10-12-4-7-14(16)15(8-12)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyYXORXNBBXMFOQE-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-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
1-(4-bromo-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960572
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
CID 169110480
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine (CID 43222843) is N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is YXORXNBBXMFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-13-5-2-11(3-6-13)9-17-10-12-4-7-14(16)15(8-12)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine?
N-[(4-bromo-3-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-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 43222843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).