1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea

C14H21BrN2O2 — CID 42612059

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea
SMILESCCCCCCNC(=O)NCc1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O2/c1-2-3-4-5-8-16-14(19)17-10-11-9-12(15)6-7-13(11)18/h6-7,9,18H,2-5,8,10H2,1H3,(H2,16,17,19)
InChIKeyFCSLBZWGSVJWOZ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.53
Rot. Bonds7

About 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea

1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea (PubChem CID 42612059) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea
PubChem CID42612059
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea
SMILESCCCCCCNC(=O)NCc1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O2/c1-2-3-4-5-8-16-14(19)17-10-11-9-12(15)6-7-13(11)18/h6-7,9,18H,2-5,8,10H2,1H3,(H2,16,17,19)
InChIKeyFCSLBZWGSVJWOZ-UHFFFAOYSA-N
XLogP3.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
N-dodecyl-2-[4-[2-(dodecylamino)-2-oxoethyl]-2,5-dihydroxyphenyl]acetamide
CID 15131759
1-hexyl-3-[(2-methoxyphenyl)methyl]urea
CID 30694177
1-butyl-3-octylurea
CID 17269600
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
4-bromo-N-hexadecylbenzamide
CID 54791037
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea (CID 42612059) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea is CCCCCCNC(=O)NCc1cc(Br)ccc1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea?
The InChIKey is FCSLBZWGSVJWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-2-3-4-5-8-16-14(19)17-10-11-9-12(15)6-7-13(11)18/h6-7,9,18H,2-5,8,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea has a molecular weight of 329.24 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-3-hexylurea is sourced from PubChem (CID 42612059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).