3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide

C13H13BrN2O2 — CID 15053449

IUPAC3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide
SMILESC#CCNC(=O)N1CC(Oc2cccc(Br)c2)C1
InChIInChI=1S/C13H13BrN2O2/c1-2-6-15-13(17)16-8-12(9-16)18-11-5-3-4-10(14)7-11/h1,3-5,7,12H,6,8-9H2,(H,15,17)
InChIKeyKLNNWAUFECOLGM-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.85
Rot. Bonds3

About 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide

3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide (PubChem CID 15053449) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide
PubChem CID15053449
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide
SMILESC#CCNC(=O)N1CC(Oc2cccc(Br)c2)C1
InChIInChI=1S/C13H13BrN2O2/c1-2-6-15-13(17)16-8-12(9-16)18-11-5-3-4-10(14)7-11/h1,3-5,7,12H,6,8-9H2,(H,15,17)
InChIKeyKLNNWAUFECOLGM-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide 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

N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053421
N-[2-(dimethylamino)pentyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122571233
N-(2-methoxyethyl)-3-naphthalen-2-yloxyazetidine-1-carboxamide
CID 23558811
N-[2-(1-hydroxycyclopentyl)ethyl]-3-(3-methoxyphenoxy)azetidine-1-carboxamide
CID 122562793
2-(3-bromophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 84584773
3-(4-bromophenoxy)-N-[(2S)-2-hydroxybutyl]azetidine-1-carboxamide
CID 142041041
3-(3-methylphenoxy)-N-[(3S)-1-methylpiperidin-3-yl]azetidine-1-carboxamide
CID 125446145
N-(2-hydroxyethyl)-3-naphthalen-2-yloxyazetidine-1-carboxamide
CID 23558804
3-(3-methylphenoxy)-N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]azetidine-1-carboxamide
CID 121495362
2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 99792845
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3-(3-methylphenoxy)azetidine-1-carboxamide
CID 122556550

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide?
The IUPAC name of 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide (CID 15053449) is 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide.
What is the SMILES notation for 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide?
The canonical SMILES for 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide is C#CCNC(=O)N1CC(Oc2cccc(Br)c2)C1.
What is the InChIKey of 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide?
The InChIKey is KLNNWAUFECOLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-6-15-13(17)16-8-12(9-16)18-11-5-3-4-10(14)7-11/h1,3-5,7,12H,6,8-9H2,(H,15,17).
What are the key properties of 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide?
3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide has a molecular weight of 309.16 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-N-prop-2-ynylazetidine-1-carboxamide is sourced from PubChem (CID 15053449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).