1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea

C12H17BrN2O — CID 106441564

IUPAC1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CCCBr)c1
InChIInChI=1S/C12H17BrN2O/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,16)
InChIKeyUXSJZZKDHUIKLF-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.24
Rot. Bonds4

About 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea

1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea (PubChem CID 106441564) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
PubChem CID106441564
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)CCCBr)c1
InChIInChI=1S/C12H17BrN2O/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,16)
InChIKeyUXSJZZKDHUIKLF-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.24
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-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
3-(3-acetylphenyl)-1-(2-bromoethyl)-1-methylurea
CID 106441584
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
N-(3-aminopropyl)-N-[(3-methylphenyl)carbamoyl]formamide
CID 108887986
1-(2-amino-2-hydroxyiminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 76929111
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea (CID 106441564) is 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)CCCBr)c1.
What is the InChIKey of 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is UXSJZZKDHUIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-10-5-3-6-11(9-10)14-12(16)15(2)8-4-7-13/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,16).
What are the key properties of 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea?
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 285.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 106441564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).