N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C20H26ClN3O4 — CID 66537536

IUPACN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(C)C)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26ClN3O4/c1-4-27-19-11-16(13-22-9-10-23(2)3)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3
InChIKeyYYQFWORNTMXUBJ-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.88
Rot. Bonds11

About N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 66537536) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID66537536
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(C)C)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26ClN3O4/c1-4-27-19-11-16(13-22-9-10-23(2)3)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3
InChIKeyYYQFWORNTMXUBJ-UHFFFAOYSA-N
XLogP3.88
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66531573
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533109
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 66531468
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N'-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537944
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537283
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 66537536) is N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CCOc1cc(CNCCN(C)C)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is YYQFWORNTMXUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-4-27-19-11-16(13-22-9-10-23(2)3)18(21)12-20(19)28-14-15-5-7-17(8-6-15)24(25)26/h5-8,11-12,22H,4,9-10,13-14H2,1-3H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 407.90 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 66537536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).