N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine

C14H23N3O4 — CID 62843985

IUPACN'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-16(8-9-20-2)7-6-15-11-12-4-5-14(21-3)13(10-12)17(18)19/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyNAABIJZOLPWVBN-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.27
Rot. Bonds10

About N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine

N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 62843985) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID62843985
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-16(8-9-20-2)7-6-15-11-12-4-5-14(21-3)13(10-12)17(18)19/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyNAABIJZOLPWVBN-UHFFFAOYSA-N
XLogP1.27
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.27
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-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
CID 63055852
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
N-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844461

Frequently Asked Questions

What is the IUPAC name of N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (CID 62843985) is N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is NAABIJZOLPWVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-16(8-9-20-2)7-6-15-11-12-4-5-14(21-3)13(10-12)17(18)19/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 297.36 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62843985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).