1-[2-(3-bromophenoxy)ethyl]-3-propylurea

C12H17BrN2O2 — CID 47130861

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-propylurea
SMILESCCCNC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-2-6-14-12(16)15-7-8-17-11-5-3-4-10(13)9-11/h3-5,9H,2,6-8H2,1H3,(H2,14,15,16)
InChIKeyUMXCFOWABZOGKQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(3-bromophenoxy)ethyl]-3-propylurea

1-[2-(3-bromophenoxy)ethyl]-3-propylurea (PubChem CID 47130861) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-propylurea
PubChem CID47130861
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-propylurea
SMILESCCCNC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-2-6-14-12(16)15-7-8-17-11-5-3-4-10(13)9-11/h3-5,9H,2,6-8H2,1H3,(H2,14,15,16)
InChIKeyUMXCFOWABZOGKQ-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
1-(2-naphthalen-2-yloxyethyl)-3-propylurea
CID 95904010
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
1-butyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972940
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
1-[2-(3-bromophenoxy)ethyl]-3-(furan-2-ylmethyl)urea
CID 47322764
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-propylurea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-propylurea (CID 47130861) is 1-[2-(3-bromophenoxy)ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-propylurea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-propylurea is CCCNC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-propylurea?
The InChIKey is UMXCFOWABZOGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-6-14-12(16)15-7-8-17-11-5-3-4-10(13)9-11/h3-5,9H,2,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-propylurea?
1-[2-(3-bromophenoxy)ethyl]-3-propylurea has a molecular weight of 301.18 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-propylurea is sourced from PubChem (CID 47130861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).