3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea

C13H21N3O — CID 167210771

IUPAC3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea
SMILESCNCN(C(=O)NC)c1ccccc1C(C)C
InChIInChI=1S/C13H21N3O/c1-10(2)11-7-5-6-8-12(11)16(9-14-3)13(17)15-4/h5-8,10,14H,9H2,1-4H3,(H,15,17)
InChIKeyPOJTZQWASSZYGG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.13
Rot. Bonds4

About 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea

3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167210771) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea
PubChem CID167210771
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea
SMILESCNCN(C(=O)NC)c1ccccc1C(C)C
InChIInChI=1S/C13H21N3O/c1-10(2)11-7-5-6-8-12(11)16(9-14-3)13(17)15-4/h5-8,10,14H,9H2,1-4H3,(H,15,17)
InChIKeyPOJTZQWASSZYGG-UHFFFAOYSA-N
XLogP2.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-(2-propan-2-ylphenyl)urea
CID 174659276
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530
3-amino-N-methyl-N-(2-propan-2-ylphenyl)propanamide
CID 28795019
3-(N-acetyl-2-propan-2-ylanilino)-N-(3-methylbutyl)propanamide
CID 113125720
2-(N-acetyl-2-propan-2-ylanilino)-N-(4-chlorophenyl)acetamide
CID 113169682
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(2-propan-2-ylphenyl)acetamide
CID 113169578
N-[2-(N-acetyl-2-propan-2-ylanilino)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113058617
N-methyl-N-propan-2-yl-2-(2-propan-2-ylphenyl)acetamide
CID 59961759
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-propan-2-ylphenyl)acetamide
CID 113169653
2-(N-acetyl-2-propan-2-ylanilino)-N-[4-(diethylamino)phenyl]acetamide
CID 113169714
2-(N-acetyl-2-propan-2-ylanilino)-N-(3-methoxypropyl)acetamide
CID 113169585
2-(N-acetyl-2-propan-2-ylanilino)-N-(3-phenylpropyl)acetamide
CID 113169640

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea?
The IUPAC name of 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea (CID 167210771) is 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea is CNCN(C(=O)NC)c1ccccc1C(C)C.
What is the InChIKey of 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea?
The InChIKey is POJTZQWASSZYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)11-7-5-6-8-12(11)16(9-14-3)13(17)15-4/h5-8,10,14H,9H2,1-4H3,(H,15,17).
What are the key properties of 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea?
3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylaminomethyl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167210771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).