4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine

C15H16BrN3O2 — CID 43226805

IUPAC4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16BrN3O2/c1-18(2)15-8-5-12(16)9-14(15)17-10-11-3-6-13(7-4-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyKBIKRWBFLXAHGQ-UHFFFAOYSA-N
MW350.22 g/mol
LogP4.04
Rot. Bonds5

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

4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine (PubChem CID 43226805) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
PubChem CID43226805
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16BrN3O2/c1-18(2)15-8-5-12(16)9-14(15)17-10-11-3-6-13(7-4-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyKBIKRWBFLXAHGQ-UHFFFAOYSA-N
XLogP4.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 54.04
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-bromo-1-N,1-N-dimethyl-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43231807
4-bromo-1-N,1-N-dimethyl-2-N-[(5-nitrofuran-2-yl)methyl]benzene-1,2-diamine
CID 43791135
4-bromo-2-N-[(3-bromo-4-methylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 105401355
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
4-bromo-2-N-[(3-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 83230493
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
4-bromo-2-N-[(3-fluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231812
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43739674
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine (CID 43226805) is 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine is CN(C)c1ccc(Br)cc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The InChIKey is KBIKRWBFLXAHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-18(2)15-8-5-12(16)9-14(15)17-10-11-3-6-13(7-4-11)19(20)21/h3-9,17H,10H2,1-2H3.
What are the key properties of 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine has a molecular weight of 350.22 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 43226805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).