N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine

C14H24N4O3 — CID 67946676

IUPACN-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
SMILESCNC.CNC(=C[N+](=O)[O-])NCCOc1cccc(C)c1
InChIInChI=1S/C12H17N3O3.C2H7N/c1-10-4-3-5-11(8-10)18-7-6-14-12(13-2)9-15(16)17;1-3-2/h3-5,8-9,13-14H,6-7H2,1-2H3;3H,1-2H3
InChIKeyMLCIUPHBMRVGMB-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.09
Rot. Bonds7

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

N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine (PubChem CID 67946676) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound NameN-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
PubChem CID67946676
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC NameN-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine
SMILESCNC.CNC(=C[N+](=O)[O-])NCCOc1cccc(C)c1
InChIInChI=1S/C12H17N3O3.C2H7N/c1-10-4-3-5-11(8-10)18-7-6-14-12(13-2)9-15(16)17;1-3-2/h3-5,8-9,13-14H,6-7H2,1-2H3;3H,1-2H3
InChIKeyMLCIUPHBMRVGMB-UHFFFAOYSA-N
XLogP1.09
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
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

1-N-methyl-1-N'-[3-(3-methylphenoxy)propyl]-2-nitroethene-1,1-diamine
CID 67946539
(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
(Z)-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-1-N'-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 12816959
1-N'-benzyl-1-N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethene-1,1-diamine
CID 70572695
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062147

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine (CID 67946676) is N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine is CNC.CNC(=C[N+](=O)[O-])NCCOc1cccc(C)c1.
What is the InChIKey of N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is MLCIUPHBMRVGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C2H7N/c1-10-4-3-5-11(8-10)18-7-6-14-12(13-2)9-15(16)17;1-3-2/h3-5,8-9,13-14H,6-7H2,1-2H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine?
N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 296.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1-N-methyl-1-N'-[2-(3-methylphenoxy)ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 67946676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).