1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

C13H17BrN2O3 — CID 110936206

IUPAC1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)16-12(17)15-9-13(18)5-7-19-8-6-13/h1-4,18H,5-9H2,(H2,15,16,17)
InChIKeyTUADJFOZWXRTDK-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.11
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (PubChem CID 110936206) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
PubChem CID110936206
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)16-12(17)15-9-13(18)5-7-19-8-6-13/h1-4,18H,5-9H2,(H2,15,16,17)
InChIKeyTUADJFOZWXRTDK-UHFFFAOYSA-N
XLogP2.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
CID 129397628
1-(2,3-dihydro-1H-inden-5-yl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936269
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
CID 139532400
1-(4-tert-butylphenyl)-3-[[(3R)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397882
1-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 103847569
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]pyridine-2-carboxamide
CID 79039270
2-(4-bromophenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 113337956
1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
CID 110310322
1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
CID 46831361

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (CID 110936206) is 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is O=C(NCC1(O)CCOCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The InChIKey is TUADJFOZWXRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-10-1-3-11(4-2-10)16-12(17)15-9-13(18)5-7-19-8-6-13/h1-4,18H,5-9H2,(H2,15,16,17).
What are the key properties of 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea has a molecular weight of 329.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is sourced from PubChem (CID 110936206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).