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

C13H19BrN2O2 — CID 119039519

IUPAC1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea
SMILESCc1cccc(CNC(=O)NCCC(C)O)c1Br
InChIInChI=1S/C13H19BrN2O2/c1-9-4-3-5-11(12(9)14)8-16-13(18)15-7-6-10(2)17/h3-5,10,17H,6-8H2,1-2H3,(H2,15,16,18)
InChIKeyKAECHYMZKPUQDH-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.33
Rot. Bonds5

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

1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea (PubChem CID 119039519) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea
PubChem CID119039519
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea
SMILESCc1cccc(CNC(=O)NCCC(C)O)c1Br
InChIInChI=1S/C13H19BrN2O2/c1-9-4-3-5-11(12(9)14)8-16-13(18)15-7-6-10(2)17/h3-5,10,17H,6-8H2,1-2H3,(H2,15,16,18)
InChIKeyKAECHYMZKPUQDH-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111337159
1-[(2-ethoxyphenyl)methyl]-3-(3-hydroxybutyl)urea
CID 111337271
(2-bromo-3-methylphenyl)methylurea
CID 91662331
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
N-[(2-bromo-3-methylphenyl)methyl]-2-chloro-2-fluoroacetamide
CID 166428055
1-[(2-ethylphenyl)methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111506740
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
1-(3-hydroxybutyl)-3-[2-(2-methylphenoxy)propyl]urea
CID 111508541
1-(3-hydroxybutyl)-3-(naphthalen-2-ylmethyl)urea
CID 111337415
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
1-(3-hydroxybutyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 109399192
1-(3-hydroxybutyl)-3-[2-(3-methylphenyl)propyl]urea
CID 111459209

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea?
The IUPAC name of 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea (CID 119039519) is 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea.
What is the SMILES notation for 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea?
The canonical SMILES for 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea is Cc1cccc(CNC(=O)NCCC(C)O)c1Br.
What is the InChIKey of 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea?
The InChIKey is KAECHYMZKPUQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9-4-3-5-11(12(9)14)8-16-13(18)15-7-6-10(2)17/h3-5,10,17H,6-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea?
1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-methylphenyl)methyl]-3-(3-hydroxybutyl)urea is sourced from PubChem (CID 119039519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).