N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

C18H24ClN3O5 — CID 17293422

IUPACN'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H23N3O5.ClH/c1-24-16-11-18(26-3)17(25-2)10-13(16)12-19-8-9-20-14-4-6-15(7-5-14)21(22)23;/h4-7,10-11,19-20H,8-9,12H2,1-3H3;1H
InChIKeyNKFOIJVBTPBJGM-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.24
Rot. Bonds10

About N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride

N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17293422) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID17293422
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC NameN'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H23N3O5.ClH/c1-24-16-11-18(26-3)17(25-2)10-13(16)12-19-8-9-20-14-4-6-15(7-5-14)21(22)23;/h4-7,10-11,19-20H,8-9,12H2,1-3H3;1H
InChIKeyNKFOIJVBTPBJGM-UHFFFAOYSA-N
XLogP3.24
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291658
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-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722311
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291619
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4723257
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 17293422) is N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is COc1cc(OC)c(OC)cc1CNCCNc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is NKFOIJVBTPBJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5.ClH/c1-24-16-11-18(26-3)17(25-2)10-13(16)12-19-8-9-20-14-4-6-15(7-5-14)21(22)23;/h4-7,10-11,19-20H,8-9,12H2,1-3H3;1H.
What are the key properties of N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17293422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).