1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea

C12H17BrN2O2 — CID 99824131

IUPAC1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
SMILESCc1ccc(Br)cc1CNC(=O)NCCCO
InChIInChI=1S/C12H17BrN2O2/c1-9-3-4-11(13)7-10(9)8-15-12(17)14-5-2-6-16/h3-4,7,16H,2,5-6,8H2,1H3,(H2,14,15,17)
InChIKeyBNACTQIUKOPHMQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.94
Rot. Bonds5

About 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea

1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea (PubChem CID 99824131) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
PubChem CID99824131
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
SMILESCc1ccc(Br)cc1CNC(=O)NCCCO
InChIInChI=1S/C12H17BrN2O2/c1-9-3-4-11(13)7-10(9)8-15-12(17)14-5-2-6-16/h3-4,7,16H,2,5-6,8H2,1H3,(H2,14,15,17)
InChIKeyBNACTQIUKOPHMQ-UHFFFAOYSA-N
XLogP1.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
CID 97224907
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 100671081
1-[(3-Bromo-2-fluoro-6-methylphenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050755
3-[[5-bromo-2-[(5R)-5-(difluoromethoxy)-2,2-dimethylheptyl]phenyl]methyl]-1-(hydroxymethyl)-1-methylurea
CID 70219761
2-[[[(3-Bromo-2-fluoro-6-methylphenyl)methylamino]-sulfanylmethyl]amino]ethanol
CID 145578856
1-[(3-Bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol
CID 169150531
1-[(3-Bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
CID 169150648
1-[(5-Bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
CID 47186567
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-3-(3-methoxypropyl)urea
CID 47430475
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 48716691

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea (CID 99824131) is 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea is Cc1ccc(Br)cc1CNC(=O)NCCCO.
What is the InChIKey of 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea?
The InChIKey is BNACTQIUKOPHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9-3-4-11(13)7-10(9)8-15-12(17)14-5-2-6-16/h3-4,7,16H,2,5-6,8H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea?
1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea has a molecular weight of 301.18 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 99824131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).