1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea

C13H19BrN2O2 — CID 111120348

IUPAC1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H19BrN2O2/c1-9(2)13(3,18)8-15-12(17)16-11-7-5-4-6-10(11)14/h4-7,9,18H,8H2,1-3H3,(H2,15,16,17)
InChIKeyVSENHSZCUXRTRC-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea

1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111120348) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111120348
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H19BrN2O2/c1-9(2)13(3,18)8-15-12(17)16-11-7-5-4-6-10(11)14/h4-7,9,18H,8H2,1-3H3,(H2,15,16,17)
InChIKeyVSENHSZCUXRTRC-UHFFFAOYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388620
1-(2-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120450
1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
1-(2-ethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120487
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
N-(2-hydroxy-2,3-dimethylbutyl)-N'-(2-propan-2-ylphenyl)oxamide
CID 111435734
5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484208
1-[5-chloro-2-(dimethylamino)phenyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111435035

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111120348) is 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(C)C(C)(O)CNC(=O)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is VSENHSZCUXRTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(2)13(3,18)8-15-12(17)16-11-7-5-4-6-10(11)14/h4-7,9,18H,8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).