1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine

C13H19N3O3 — CID 67946539

IUPAC1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCOc1cccc(C)c1
InChIInChI=1S/C13H19N3O3/c1-11-5-3-6-12(9-11)19-8-4-7-15-13(14-2)10-16(17)18/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3
InChIKeyYFAYALKKUWLXGE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.65
Rot. Bonds8

About 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine

1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine (PubChem CID 67946539) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
PubChem CID67946539
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
SMILESCNC(=C[N+](=O)[O-])NCCCOc1cccc(C)c1
InChIInChI=1S/C13H19N3O3/c1-11-5-3-6-12(9-11)19-8-4-7-15-13(14-2)10-16(17)18/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3
InChIKeyYFAYALKKUWLXGE-UHFFFAOYSA-N
XLogP1.65
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
CID 67946676
(Z)-1-N'-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 67946533
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[4-[3-(3-methylphenoxy)propylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438274
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3,5-dimethyl-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552780
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine (CID 67946539) is 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine is CNC(=C[N+](=O)[O-])NCCCOc1cccc(C)c1.
What is the InChIKey of 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine?
The InChIKey is YFAYALKKUWLXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-11-5-3-6-12(9-11)19-8-4-7-15-13(14-2)10-16(17)18/h3,5-6,9-10,14-15H,4,7-8H2,1-2H3.
What are the key properties of 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine?
1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine has a molecular weight of 265.31 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 67946539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).