1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea

C11H15ClN2O — CID 10105129

IUPAC1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCl)cc1C
InChIInChI=1S/C11H15ClN2O/c1-8-3-4-10(7-9(8)2)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyDOOYSSXJVUAVEJ-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea

1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea (PubChem CID 10105129) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
PubChem CID10105129
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCl)cc1C
InChIInChI=1S/C11H15ClN2O/c1-8-3-4-10(7-9(8)2)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyDOOYSSXJVUAVEJ-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-[2-(3,4-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112974155
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222
3-[(4-bromophenyl)carbamoylamino]-N-(3,4-dimethylphenyl)propanamide
CID 55765106
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea (CID 10105129) is 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCCCl)cc1C.
What is the InChIKey of 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea?
The InChIKey is DOOYSSXJVUAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-8-3-4-10(7-9(8)2)14-11(15)13-6-5-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea?
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea has a molecular weight of 226.71 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 10105129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).