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

C11H17N3O3 — CID 55103758

IUPACN'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOc1ccc(CN(C)CCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-13(6-5-12)8-9-3-4-11(17-2)10(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyFAYUUYNGDGYHER-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.99
Rot. Bonds6

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

N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 55103758) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID55103758
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC NameN'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCOc1ccc(CN(C)CCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-13(6-5-12)8-9-3-4-11(17-2)10(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3
InChIKeyFAYUUYNGDGYHER-UHFFFAOYSA-N
XLogP0.99
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 95445406
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine (CID 55103758) is N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is COc1ccc(CN(C)CCN)cc1[N+](=O)[O-].
What is the InChIKey of N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is FAYUUYNGDGYHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(6-5-12)8-9-3-4-11(17-2)10(7-9)14(15)16/h3-4,7H,5-6,8,12H2,1-2H3.
What are the key properties of N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine?
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 239.28 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 55103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).