[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine

C14H12BrClN2O3 — CID 63046517

IUPAC[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H12BrClN2O3/c15-12-5-9(7-17)1-4-14(12)21-8-10-2-3-11(16)6-13(10)18(19)20/h1-6H,7-8,17H2
InChIKeyCXICKNZVDGCAGW-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.05
Rot. Bonds5

About [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine

[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine (PubChem CID 63046517) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
PubChem CID63046517
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H12BrClN2O3/c15-12-5-9(7-17)1-4-14(12)21-8-10-2-3-11(16)6-13(10)18(19)20/h1-6H,7-8,17H2
InChIKeyCXICKNZVDGCAGW-UHFFFAOYSA-N
XLogP4.05
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.05
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

[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347
1-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
2-[(4-bromo-2-nitrophenyl)methoxy]-5-chlorobenzaldehyde
CID 114381646
2-bromo-4-chloro-1-[(2-nitrophenoxy)methyl]benzene
CID 125465496
2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 63534736
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
CID 114850357
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
[3-bromo-4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]methanamine
CID 107879157
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine (CID 63046517) is [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine is NCc1ccc(OCc2ccc(Cl)cc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
The InChIKey is CXICKNZVDGCAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c15-12-5-9(7-17)1-4-14(12)21-8-10-2-3-11(16)6-13(10)18(19)20/h1-6H,7-8,17H2.
What are the key properties of [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine?
[3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine has a molecular weight of 371.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 63046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).