2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide

C17H18BrClN4O4 — CID 17053799

IUPAC2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18BrClN4O4/c18-12-1-4-16(27-10-17(20)24)11(7-12)9-21-5-6-22-15-3-2-13(23(25)26)8-14(15)19/h1-4,7-8,21-22H,5-6,9-10H2,(H2,20,24)
InChIKeyOEMKZZOYUAIGJB-UHFFFAOYSA-N
MW457.71 g/mol
LogP3.08
Rot. Bonds10

About 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide

2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide (PubChem CID 17053799) has the molecular formula C17H18BrClN4O4 and a molecular weight of 457.71 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
PubChem CID17053799
Molecular FormulaC17H18BrClN4O4
Molecular Weight457.71 g/mol
Exact Mass456.02
IUPAC Name2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18BrClN4O4/c18-12-1-4-16(27-10-17(20)24)11(7-12)9-21-5-6-22-15-3-2-13(23(25)26)8-14(15)19/h1-4,7-8,21-22H,5-6,9-10H2,(H2,20,24)
InChIKeyOEMKZZOYUAIGJB-UHFFFAOYSA-N
XLogP3.08
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.71
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17055228
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-[2-chloro-4-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
CID 17292442
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17157981
N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292449
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide (CID 17053799) is 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide is NC(=O)COc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide?
The InChIKey is OEMKZZOYUAIGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O4/c18-12-1-4-16(27-10-17(20)24)11(7-12)9-21-5-6-22-15-3-2-13(23(25)26)8-14(15)19/h1-4,7-8,21-22H,5-6,9-10H2,(H2,20,24).
What are the key properties of 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide?
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide has a molecular weight of 457.71 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 17053799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).