1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea

C11H13BrCl2N2O — CID 106441565

IUPAC1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCN(CCCBr)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyOQYLQXSTJKXKQU-UHFFFAOYSA-N
MW340.05 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea

1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea (PubChem CID 106441565) has the molecular formula C11H13BrCl2N2O and a molecular weight of 340.05 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
PubChem CID106441565
Molecular FormulaC11H13BrCl2N2O
Molecular Weight340.05 g/mol
Exact Mass337.96
IUPAC Name1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCN(CCCBr)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyOQYLQXSTJKXKQU-UHFFFAOYSA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
methyl 2-[(2,5-dichlorophenyl)carbamoyl-methylamino]acetate
CID 43624007
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
3-(2,5-dichlorophenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 54979402
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
1-butyl-3-(2,5-dichlorophenyl)-1-propylurea
CID 108886146
3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
N'-(2,5-dichlorophenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 108501046
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
2-(diethylamino)ethyl N-(2,5-dichlorophenyl)carbamate
CID 30027

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea (CID 106441565) is 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea is CN(CCCBr)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea?
The InChIKey is OQYLQXSTJKXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2N2O/c1-16(6-2-5-12)11(17)15-10-7-8(13)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea?
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea has a molecular weight of 340.05 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 106441565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).