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

C17H19Cl2N3O3 — CID 4717734

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1ccc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19Cl2N3O3/c1-2-25-17-6-3-13(18)9-12(17)11-20-7-8-21-16-5-4-14(22(23)24)10-15(16)19/h3-6,9-10,20-21H,2,7-8,11H2,1H3
InChIKeyARHNNWCKSFODMM-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.50
Rot. Bonds9

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

N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717734) has the molecular formula C17H19Cl2N3O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717734
Molecular FormulaC17H19Cl2N3O3
Molecular Weight384.26 g/mol
Exact Mass383.08
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESCCOc1ccc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19Cl2N3O3/c1-2-25-17-6-3-13(18)9-12(17)11-20-7-8-21-16-5-4-14(22(23)24)10-15(16)19/h3-6,9-10,20-21H,2,7-8,11H2,1H3
InChIKeyARHNNWCKSFODMM-UHFFFAOYSA-N
XLogP4.50
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.50
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'}

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Related Compounds

N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292449
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17157981
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294090
N'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292400
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17055228
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 4717734) is N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is CCOc1ccc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is ARHNNWCKSFODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3/c1-2-25-17-6-3-13(18)9-12(17)11-20-7-8-21-16-5-4-14(22(23)24)10-15(16)19/h3-6,9-10,20-21H,2,7-8,11H2,1H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 384.26 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).