3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea

C13H21N3O — CID 115193053

IUPAC3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
SMILESCc1cc(C)c(CCN(C)C(=O)NN)cc1C
InChIInChI=1S/C13H21N3O/c1-9-7-11(3)12(8-10(9)2)5-6-16(4)13(17)15-14/h7-8H,5-6,14H2,1-4H3,(H,15,17)
InChIKeyOQUQALQUGIVAOQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.67
Rot. Bonds3

About 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea

3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea (PubChem CID 115193053) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
PubChem CID115193053
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea
SMILESCc1cc(C)c(CCN(C)C(=O)NN)cc1C
InChIInChI=1S/C13H21N3O/c1-9-7-11(3)12(8-10(9)2)5-6-16(4)13(17)15-14/h7-8H,5-6,14H2,1-4H3,(H,15,17)
InChIKeyOQUQALQUGIVAOQ-UHFFFAOYSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4,5-trimethylphenyl)propanehydrazide
CID 116843486
3-amino-1-[2-(5-chloro-2-methoxyphenyl)ethyl]-1-methylurea
CID 115193010
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
4-(2,4,5-trimethylphenyl)butanehydrazide
CID 116843610
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227
2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylcarbamothioic S-acid
CID 115170407
1-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-1,3-dimethylurea
CID 115169490
N,N'-dimethyl-N'-[2-(2,4,5-trimethylphenyl)ethyl]methanediamine
CID 115227354
3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115193067
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
2-[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]acetaldehyde
CID 115223399

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea?
The IUPAC name of 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea (CID 115193053) is 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea.
What is the SMILES notation for 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea?
The canonical SMILES for 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea is Cc1cc(C)c(CCN(C)C(=O)NN)cc1C.
What is the InChIKey of 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea?
The InChIKey is OQUQALQUGIVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-7-11(3)12(8-10(9)2)5-6-16(4)13(17)15-14/h7-8H,5-6,14H2,1-4H3,(H,15,17).
What are the key properties of 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea?
3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea has a molecular weight of 235.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-[2-(2,4,5-trimethylphenyl)ethyl]urea is sourced from PubChem (CID 115193053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).