3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea

C13H19BrN2O2 — CID 111578954

IUPAC3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1ccc(Br)cc1NC(=O)N(C)CCC(C)O
InChIInChI=1S/C13H19BrN2O2/c1-9-4-5-11(14)8-12(9)15-13(18)16(3)7-6-10(2)17/h4-5,8,10,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyFPRALSYQXMIVJN-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.99
Rot. Bonds4

About 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea

3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea (PubChem CID 111578954) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
PubChem CID111578954
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
SMILESCc1ccc(Br)cc1NC(=O)N(C)CCC(C)O
InChIInChI=1S/C13H19BrN2O2/c1-9-4-5-11(14)8-12(9)15-13(18)16(3)7-6-10(2)17/h4-5,8,10,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyFPRALSYQXMIVJN-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea (CID 111578954) is 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea is Cc1ccc(Br)cc1NC(=O)N(C)CCC(C)O.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
The InChIKey is FPRALSYQXMIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9-4-5-11(14)8-12(9)15-13(18)16(3)7-6-10(2)17/h4-5,8,10,17H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea?
3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea has a molecular weight of 315.21 g/mol, XLogP of 2.99, 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)-1-(3-hydroxybutyl)-1-methylurea is sourced from PubChem (CID 111578954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).