N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C23H24ClN3O4 — CID 4722311

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-30-22-8-4-6-17(23(22)31-16-18-5-2-3-7-21(18)24)15-25-13-14-26-19-9-11-20(12-10-19)27(28)29/h2-12,25-26H,13-16H2,1H3
InChIKeyJLXWHXMQHYEUSA-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.04
Rot. Bonds11

About N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4722311) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4722311
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-30-22-8-4-6-17(23(22)31-16-18-5-2-3-7-21(18)24)15-25-13-14-26-19-9-11-20(12-10-19)27(28)29/h2-12,25-26H,13-16H2,1H3
InChIKeyJLXWHXMQHYEUSA-UHFFFAOYSA-N
XLogP5.04
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.04
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-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17292381
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722314
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291619
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291556
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211541

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4722311) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is JLXWHXMQHYEUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-30-22-8-4-6-17(23(22)31-16-18-5-2-3-7-21(18)24)15-25-13-14-26-19-9-11-20(12-10-19)27(28)29/h2-12,25-26H,13-16H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 441.92 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4722311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).