4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine

C13H14BrN3O3 — CID 43791135

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H14BrN3O3/c1-16(2)12-5-3-9(14)7-11(12)15-8-10-4-6-13(20-10)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyCHHPPBZEWRWLAV-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine (PubChem CID 43791135) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
PubChem CID43791135
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H14BrN3O3/c1-16(2)12-5-3-9(14)7-11(12)15-8-10-4-6-13(20-10)17(18)19/h3-7,15H,8H2,1-2H3
InChIKeyCHHPPBZEWRWLAV-UHFFFAOYSA-N
XLogP3.63
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.63
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

4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43226805
6-bromo-N-[(5-nitrofuran-2-yl)methyl]naphthalen-2-amine
CID 81266383
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
4-bromo-2-N-[(4-bromothiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746316
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-bromo-1-N,1-N-dimethyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43231807
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine
CID 43746293
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine (CID 43791135) is 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is CHHPPBZEWRWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-16(2)12-5-3-9(14)7-11(12)15-8-10-4-6-13(20-10)17(18)19/h3-7,15H,8H2,1-2H3.
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 340.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 43791135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).