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

C13H19BrN2O2 — CID 99824217

IUPAC3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea
SMILESCc1ccc(Br)cc1CNC(=O)N(C)C[C@@H](C)O
InChIInChI=1S/C13H19BrN2O2/c1-9-4-5-12(14)6-11(9)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18)/t10-/m1/s1
InChIKeyDFDRRUNBWMBWAQ-SNVBAGLBSA-N
MW315.21 g/mol
LogP2.28
Rot. Bonds4

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

3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea (PubChem CID 99824217) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea
PubChem CID99824217
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea
SMILESCc1ccc(Br)cc1CNC(=O)N(C)C[C@@H](C)O
InChIInChI=1S/C13H19BrN2O2/c1-9-4-5-12(14)6-11(9)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18)/t10-/m1/s1
InChIKeyDFDRRUNBWMBWAQ-SNVBAGLBSA-N
XLogP2.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
CID 155536607
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
CID 155552644
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
1-[1-(3-bromophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-3-methoxypropyl]urea
CID 121521513
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
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139375
2-[[[(3-Bromo-2-fluoro-6-methylphenyl)methylamino]-sulfanylmethyl]amino]ethanol
CID 145578856
3-[2-(5-Bromo-2-fluorophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 48716681
1-[(3-Bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-2-methylbutyl)urea
CID 56827161
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
CID 71920187

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea (CID 99824217) is 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea is Cc1ccc(Br)cc1CNC(=O)N(C)C[C@@H](C)O.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea?
The InChIKey is DFDRRUNBWMBWAQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9-4-5-12(14)6-11(9)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18)/t10-/m1/s1.
What are the key properties of 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea?
3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea has a molecular weight of 315.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)methyl]-1-[(2R)-2-hydroxypropyl]-1-methylurea is sourced from PubChem (CID 99824217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).