1-(3-bromopropyl)-1-methyl-3-phenylurea

C11H15BrN2O — CID 106441527

IUPAC1-(3-bromopropyl)-1-methyl-3-phenylurea
SMILESCN(CCCBr)C(=O)Nc1ccccc1
InChIInChI=1S/C11H15BrN2O/c1-14(9-5-8-12)11(15)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyFVQKNVADIDKMRI-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-bromopropyl)-1-methyl-3-phenylurea

1-(3-bromopropyl)-1-methyl-3-phenylurea (PubChem CID 106441527) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 1-(3-bromopropyl)-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-(3-bromopropyl)-1-methyl-3-phenylurea
PubChem CID106441527
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name1-(3-bromopropyl)-1-methyl-3-phenylurea
SMILESCN(CCCBr)C(=O)Nc1ccccc1
InChIInChI=1S/C11H15BrN2O/c1-14(9-5-8-12)11(15)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyFVQKNVADIDKMRI-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.94
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)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619
3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
CID 106441584
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
1,1-dimethyl-3-(phenylcarbamoyl)-3-propylurea
CID 12876113
1-(3-bromopropyl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 106441565
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
1-methyl-3-phenyl-1-(2-piperidin-4-ylethyl)urea
CID 54945242
1-methyl-3-phenyl-1-[(4-phenylphenyl)methyl]urea
CID 134799082

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-1-methyl-3-phenylurea?
The IUPAC name of 1-(3-bromopropyl)-1-methyl-3-phenylurea (CID 106441527) is 1-(3-bromopropyl)-1-methyl-3-phenylurea.
What is the SMILES notation for 1-(3-bromopropyl)-1-methyl-3-phenylurea?
The canonical SMILES for 1-(3-bromopropyl)-1-methyl-3-phenylurea is CN(CCCBr)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(3-bromopropyl)-1-methyl-3-phenylurea?
The InChIKey is FVQKNVADIDKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c1-14(9-5-8-12)11(15)13-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,13,15).
What are the key properties of 1-(3-bromopropyl)-1-methyl-3-phenylurea?
1-(3-bromopropyl)-1-methyl-3-phenylurea has a molecular weight of 271.16 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 1-(3-bromopropyl)-1-methyl-3-phenylurea is sourced from PubChem (CID 106441527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).