1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

C15H16BrN3O2 — CID 103350593

IUPAC1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16BrN3O2/c1-18(2)14-5-3-13(4-6-14)17-10-11-7-12(16)9-15(8-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyGGVHIXGTLSDZTB-UHFFFAOYSA-N
MW350.22 g/mol
LogP4.04
Rot. Bonds5

About 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 103350593) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID103350593
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16BrN3O2/c1-18(2)14-5-3-13(4-6-14)17-10-11-7-12(16)9-15(8-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyGGVHIXGTLSDZTB-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(3-bromo-5-nitrophenyl)methyl]-3-methoxyaniline
CID 103350517
N-[(3-bromo-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 103350867
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 103350593) is 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is GGVHIXGTLSDZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-18(2)14-5-3-13(4-6-14)17-10-11-7-12(16)9-15(8-11)19(20)21/h3-9,17H,10H2,1-2H3.
What are the key properties of 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-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 1-N-[(3-bromo-5-nitrophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 103350593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).