3-butyl-1-methyl-1-(2-methylphenyl)urea

C13H20N2O — CID 116655391

IUPAC3-butyl-1-methyl-1-(2-methylphenyl)urea
SMILESCCCCNC(=O)N(C)c1ccccc1C
InChIInChI=1S/C13H20N2O/c1-4-5-10-14-13(16)15(3)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyIVQPMRUILWDOAA-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.94
Rot. Bonds4

About 3-butyl-1-methyl-1-(2-methylphenyl)urea

3-butyl-1-methyl-1-(2-methylphenyl)urea (PubChem CID 116655391) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(2-methylphenyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(2-methylphenyl)urea
PubChem CID116655391
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-butyl-1-methyl-1-(2-methylphenyl)urea
SMILESCCCCNC(=O)N(C)c1ccccc1C
InChIInChI=1S/C13H20N2O/c1-4-5-10-14-13(16)15(3)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H,14,16)
InChIKeyIVQPMRUILWDOAA-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
1-(3-aminopropyl)-3-butyl-1-(2-methylphenyl)urea
CID 43318701
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
1-(2-methylphenyl)-1,3-dioctadecylurea
CID 141260118
3-butyl-1-(2-hydroxy-4-methylphenyl)-1-methylurea
CID 14025266
2-[[[methyl-(2-methylphenyl)carbamoyl]amino]methyl]pentanoic acid
CID 65221593
methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
3-tert-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655388
hexanoic acid;methyl-(2-methylphenyl)carbamic acid
CID 174982557
N-butyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 78791395
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404
2-[methyl(3-propoxypropylcarbamoyl)amino]benzoic acid
CID 82940320

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(2-methylphenyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(2-methylphenyl)urea (CID 116655391) is 3-butyl-1-methyl-1-(2-methylphenyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(2-methylphenyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(2-methylphenyl)urea is CCCCNC(=O)N(C)c1ccccc1C.
What is the InChIKey of 3-butyl-1-methyl-1-(2-methylphenyl)urea?
The InChIKey is IVQPMRUILWDOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-5-10-14-13(16)15(3)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H,14,16).
What are the key properties of 3-butyl-1-methyl-1-(2-methylphenyl)urea?
3-butyl-1-methyl-1-(2-methylphenyl)urea has a molecular weight of 220.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(2-methylphenyl)urea is sourced from PubChem (CID 116655391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).