N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

C19H25Cl2N3O4 — CID 17292473

IUPACN'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OCC.Cl
InChIInChI=1S/C19H24ClN3O4.ClH/c1-3-26-18-8-5-14(11-19(18)27-4-2)13-21-9-10-22-17-7-6-15(23(24)25)12-16(17)20;/h5-8,11-12,21-22H,3-4,9-10,13H2,1-2H3;1H
InChIKeyLJJXTLUBLVJCLM-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.67
Rot. Bonds11

About N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17292473) has the molecular formula C19H25Cl2N3O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID17292473
Molecular FormulaC19H25Cl2N3O4
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OCC.Cl
InChIInChI=1S/C19H24ClN3O4.ClH/c1-3-26-18-8-5-14(11-19(18)27-4-2)13-21-9-10-22-17-7-6-15(23(24)25)12-16(17)20;/h5-8,11-12,21-22H,3-4,9-10,13H2,1-2H3;1H
InChIKeyLJJXTLUBLVJCLM-UHFFFAOYSA-N
XLogP4.67
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.67
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'-(2-chloro-4-nitrophenyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292400
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-[(5-chloro-2-ethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717734
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4722308
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292470
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717706
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
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'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 17292473) is N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OCC.Cl.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is LJJXTLUBLVJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4.ClH/c1-3-26-18-8-5-14(11-19(18)27-4-2)13-21-9-10-22-17-7-6-15(23(24)25)12-16(17)20;/h5-8,11-12,21-22H,3-4,9-10,13H2,1-2H3;1H.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 430.33 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).