[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate

C12H17N3O2 — CID 28699

IUPAC[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(/N=C/N(C)C)c(C)c1
InChIInChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)/b14-8+
InChIKeyNPCUJHYOBSHUJJ-RIYZIHGNSA-N
MW235.29 g/mol
LogP1.93
Rot. Bonds3

About [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate

[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate (PubChem CID 28699) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate
PubChem CID28699
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(/N=C/N(C)C)c(C)c1
InChIInChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)/b14-8+
InChIKeyNPCUJHYOBSHUJJ-RIYZIHGNSA-N
XLogP1.93
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate (CID 28699) is [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate is CNC(=O)Oc1ccc(/N=C/N(C)C)c(C)c1.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate?
The InChIKey is NPCUJHYOBSHUJJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4/h5-8H,1-4H3,(H,13,16)/b14-8+.
What are the key properties of [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate?
[4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate has a molecular weight of 235.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-3-methylphenyl] N-methylcarbamate is sourced from PubChem (CID 28699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).