1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea

C12H17BrN2O2 — CID 47329489

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9(2)15-12(16)14-6-7-17-11-5-3-4-10(13)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyFZECZKSNQZHWGD-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.54
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea

1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea (PubChem CID 47329489) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
PubChem CID47329489
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCOc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9(2)15-12(16)14-6-7-17-11-5-3-4-10(13)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyFZECZKSNQZHWGD-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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'}

Analyze 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
1-[2-(3-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971155
(2S)-N-[2-(3-bromophenoxy)ethyl]-2-pyridin-2-ylpropanamide
CID 124849874
1-[2-(3-bromophenoxy)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 112971232
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 75505499
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea (CID 47329489) is 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea?
The InChIKey is FZECZKSNQZHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9(2)15-12(16)14-6-7-17-11-5-3-4-10(13)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea?
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea has a molecular weight of 301.18 g/mol, XLogP of 2.54, 5 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-propan-2-ylurea is sourced from PubChem (CID 47329489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).