1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea

C13H19BrN2O2 — CID 108899482

IUPAC1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
SMILESO=C(NCCCCCO)NCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c14-12-6-4-11(5-7-12)10-16-13(18)15-8-2-1-3-9-17/h4-7,17H,1-3,8-10H2,(H2,15,16,18)
InChIKeyTWPFHNDDDDNSCA-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.41
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea

1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea (PubChem CID 108899482) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
PubChem CID108899482
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
SMILESO=C(NCCCCCO)NCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c14-12-6-4-11(5-7-12)10-16-13(18)15-8-2-1-3-9-17/h4-7,17H,1-3,8-10H2,(H2,15,16,18)
InChIKeyTWPFHNDDDDNSCA-UHFFFAOYSA-N
XLogP2.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide
CID 108899505
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide
CID 102124965
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
1-[2-(4-chlorophenyl)ethyl]-3-(5-hydroxypentyl)urea
CID 108891921
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea (CID 108899482) is 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea is O=C(NCCCCCO)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea?
The InChIKey is TWPFHNDDDDNSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c14-12-6-4-11(5-7-12)10-16-13(18)15-8-2-1-3-9-17/h4-7,17H,1-3,8-10H2,(H2,15,16,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea?
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea is sourced from PubChem (CID 108899482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).