3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea

C14H21BrN2O2 — CID 111117200

IUPAC3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C14H21BrN2O2/c1-3-6-17(7-8-18)14(19)16-10-12-4-5-13(15)9-11(12)2/h4-5,9,18H,3,6-8,10H2,1-2H3,(H,16,19)
InChIKeyINHNJBYIBYMGHC-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.67
Rot. Bonds6

About 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea

3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea (PubChem CID 111117200) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea.

Molecular Properties

Compound Name3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
PubChem CID111117200
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C14H21BrN2O2/c1-3-6-17(7-8-18)14(19)16-10-12-4-5-13(15)9-11(12)2/h4-5,9,18H,3,6-8,10H2,1-2H3,(H,16,19)
InChIKeyINHNJBYIBYMGHC-UHFFFAOYSA-N
XLogP2.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
CID 97224907
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
N-[(5-bromo-2-methylphenyl)methyl]-2-ethoxyacetamide
CID 99826017
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
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
1-[(3-Bromophenyl)methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea;methanol
CID 169150648
1-[2-(5-Bromo-2-fluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 48716645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The IUPAC name of 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea (CID 111117200) is 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea.
What is the SMILES notation for 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The canonical SMILES for 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea is CCCN(CCO)C(=O)NCc1ccc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
The InChIKey is INHNJBYIBYMGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-6-17(7-8-18)14(19)16-10-12-4-5-13(15)9-11(12)2/h4-5,9,18H,3,6-8,10H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea?
3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea has a molecular weight of 329.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea is sourced from PubChem (CID 111117200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).