N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C18H21BrClN3O4 — CID 17157981

IUPACN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)cc1OC
InChIInChI=1S/C18H21BrClN3O4/c1-3-27-18-12(8-13(19)9-17(18)26-2)11-21-6-7-22-16-5-4-14(23(24)25)10-15(16)20/h4-5,8-10,21-22H,3,6-7,11H2,1-2H3
InChIKeyASNPDDVDXCMFLO-UHFFFAOYSA-N
MW458.74 g/mol
LogP4.62
Rot. Bonds10

About N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17157981) has the molecular formula C18H21BrClN3O4 and a molecular weight of 458.74 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
PubChem CID17157981
Molecular FormulaC18H21BrClN3O4
Molecular Weight458.74 g/mol
Exact Mass457.04
IUPAC NameN-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)cc1OC
InChIInChI=1S/C18H21BrClN3O4/c1-3-27-18-12(8-13(19)9-17(18)26-2)11-21-6-7-22-16-5-4-14(23(24)25)10-15(16)20/h4-5,8-10,21-22H,3,6-7,11H2,1-2H3
InChIKeyASNPDDVDXCMFLO-UHFFFAOYSA-N
XLogP4.62
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 54.62
H-Bond Donors ≤ 52
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-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292470
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294090
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292381
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17055228
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717711
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 17157981) is N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is CCOc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)cc1OC.
What is the InChIKey of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is ASNPDDVDXCMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4/c1-3-27-18-12(8-13(19)9-17(18)26-2)11-21-6-7-22-16-5-4-14(23(24)25)10-15(16)20/h4-5,8-10,21-22H,3,6-7,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 458.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17157981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).