N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C16H18BrN3O3 — CID 4717802

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18BrN3O3/c1-23-16-7-2-13(17)10-12(16)11-18-8-9-19-14-3-5-15(6-4-14)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyWNZWQDWCQJWUJT-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.57
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717802) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717802
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18BrN3O3/c1-23-16-7-2-13(17)10-12(16)11-18-8-9-19-14-3-5-15(6-4-14)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3
InChIKeyWNZWQDWCQJWUJT-UHFFFAOYSA-N
XLogP3.57
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291658
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717802) is N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is COc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is WNZWQDWCQJWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-23-16-7-2-13(17)10-12(16)11-18-8-9-19-14-3-5-15(6-4-14)20(21)22/h2-7,10,18-19H,8-9,11H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 380.24 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).