3-(3-butoxyphenyl)azetidine

C13H19NO — CID 174622804

IUPAC3-(3-butoxyphenyl)azetidine
SMILESCCCCOc1cccc(C2CNC2)c1
InChIInChI=1S/C13H19NO/c1-2-3-7-15-13-6-4-5-11(8-13)12-9-14-10-12/h4-6,8,12,14H,2-3,7,9-10H2,1H3
InChIKeyOMHPZKQWHYKWBO-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.55
Rot. Bonds5

About 3-(3-butoxyphenyl)azetidine

3-(3-butoxyphenyl)azetidine (PubChem CID 174622804) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)azetidine.

Molecular Properties

Compound Name3-(3-butoxyphenyl)azetidine
PubChem CID174622804
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-(3-butoxyphenyl)azetidine
SMILESCCCCOc1cccc(C2CNC2)c1
InChIInChI=1S/C13H19NO/c1-2-3-7-15-13-6-4-5-11(8-13)12-9-14-10-12/h4-6,8,12,14H,2-3,7,9-10H2,1H3
InChIKeyOMHPZKQWHYKWBO-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562
3-(3-ethoxyphenyl)pyrrolidine
CID 62064360
3-(3-ethoxyphenyl)pyrrolidine;hydrochloride
CID 169498382
3-(3-fluorophenyl)azetidine;heptane;hydrochloride
CID 175294675
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
3-[3-(3,3-difluoropropoxy)phenyl]pyrrolidine
CID 84702599
3-[3-(2-fluoroethoxy)phenyl]piperidine
CID 84688599
1-cyclopropyl-3-(propoxymethoxy)benzene
CID 70085306
1,3-dihexadecoxybenzene
CID 12686834
3-(3-pyrrolidin-3-ylphenoxy)propanoic acid
CID 115040765
1,3-dibutoxy-5-cyclopropylbenzene
CID 118425724
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)azetidine?
The IUPAC name of 3-(3-butoxyphenyl)azetidine (CID 174622804) is 3-(3-butoxyphenyl)azetidine.
What is the SMILES notation for 3-(3-butoxyphenyl)azetidine?
The canonical SMILES for 3-(3-butoxyphenyl)azetidine is CCCCOc1cccc(C2CNC2)c1.
What is the InChIKey of 3-(3-butoxyphenyl)azetidine?
The InChIKey is OMHPZKQWHYKWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-3-7-15-13-6-4-5-11(8-13)12-9-14-10-12/h4-6,8,12,14H,2-3,7,9-10H2,1H3.
What are the key properties of 3-(3-butoxyphenyl)azetidine?
3-(3-butoxyphenyl)azetidine has a molecular weight of 205.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)azetidine is sourced from PubChem (CID 174622804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).