N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine

C11H17N3O3 — CID 80736689

IUPACN'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-12-4-5-13(2)9-6-10(14(15)16)8-11(7-9)17-3/h6-8,12H,4-5H2,1-3H3
InChIKeyBWWFUHRQRMNIET-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.26
Rot. Bonds6

About N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine

N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 80736689) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
PubChem CID80736689
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC NameN'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)c1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-12-4-5-13(2)9-6-10(14(15)16)8-11(7-9)17-3/h6-8,12H,4-5H2,1-3H3
InChIKeyBWWFUHRQRMNIET-UHFFFAOYSA-N
XLogP1.26
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.26
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'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
5-(3-methoxy-N-methyl-5-nitroanilino)pentan-1-ol
CID 107203458
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
N-(3-methoxy-5-nitrophenyl)-N-methylazetidin-3-amine
CID 80744596
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
N'-(2-iodo-4-nitrophenyl)-N,N'-dimethylethane-1,2-diamine
CID 66093674
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine (CID 80736689) is N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine is CNCCN(C)c1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is BWWFUHRQRMNIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-12-4-5-13(2)9-6-10(14(15)16)8-11(7-9)17-3/h6-8,12H,4-5H2,1-3H3.
What are the key properties of N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine?
N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 239.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxy-5-nitrophenyl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 80736689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).