1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

C13H12BrClN2O4 — CID 43480257

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc([N+](=O)[O-])o1)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C13H12BrClN2O4/c1-16-12(10-3-4-11(21-10)17(18)19)8-5-7(15)6-9(14)13(8)20-2/h3-6,12,16H,1-2H3
InChIKeySWFAHILXVDYINH-UHFFFAOYSA-N
MW375.61 g/mol
LogP3.92
Rot. Bonds5

About 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 43480257) has the molecular formula C13H12BrClN2O4 and a molecular weight of 375.61 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
PubChem CID43480257
Molecular FormulaC13H12BrClN2O4
Molecular Weight375.61 g/mol
Exact Mass373.97
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc([N+](=O)[O-])o1)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C13H12BrClN2O4/c1-16-12(10-3-4-11(21-10)17(18)19)8-5-7(15)6-9(14)13(8)20-2/h3-6,12,16H,1-2H3
InChIKeySWFAHILXVDYINH-UHFFFAOYSA-N
XLogP3.92
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 53.92
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'}

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Related Compounds

(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61101709
1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43487283
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 43480322
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43480336
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,3-dichlorophenyl)-N-methylmethanamine
CID 43480353
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960613
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanol
CID 61099475
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 43480319

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (CID 43480257) is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is CNC(c1ccc([N+](=O)[O-])o1)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is SWFAHILXVDYINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O4/c1-16-12(10-3-4-11(21-10)17(18)19)8-5-7(15)6-9(14)13(8)20-2/h3-6,12,16H,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 375.61 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 43480257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).