2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea

C12H18BrN3O2 — CID 83109543

IUPAC2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
SMILESCCC(NCCNC(N)=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H18BrN3O2/c1-2-10(15-5-6-16-12(14)18)9-7-8(13)3-4-11(9)17/h3-4,7,10,15,17H,2,5-6H2,1H3,(H3,14,16,18)
InChIKeyPXZMZMFNAFHCRD-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.86
Rot. Bonds6

About 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea

2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea (PubChem CID 83109543) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea.

Molecular Properties

Compound Name2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
PubChem CID83109543
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
SMILESCCC(NCCNC(N)=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H18BrN3O2/c1-2-10(15-5-6-16-12(14)18)9-7-8(13)3-4-11(9)17/h3-4,7,10,15,17H,2,5-6H2,1H3,(H3,14,16,18)
InChIKeyPXZMZMFNAFHCRD-UHFFFAOYSA-N
XLogP1.86
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
2-[1-(4-hydroxyphenyl)propylamino]ethylurea
CID 83110517
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea?
The IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea (CID 83109543) is 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea.
What is the SMILES notation for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea?
The canonical SMILES for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea is CCC(NCCNC(N)=O)c1cc(Br)ccc1O.
What is the InChIKey of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea?
The InChIKey is PXZMZMFNAFHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-2-10(15-5-6-16-12(14)18)9-7-8(13)3-4-11(9)17/h3-4,7,10,15,17H,2,5-6H2,1H3,(H3,14,16,18).
What are the key properties of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea?
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea has a molecular weight of 316.20 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea is sourced from PubChem (CID 83109543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).