3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine

C15H20ClNO2 — CID 117452507

IUPAC3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
SMILESCC1(C)COc2cc(C3CCNC3)cc(Cl)c2OC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)8-18-13-6-11(10-3-4-17-7-10)5-12(16)14(13)19-9-15/h5-6,10,17H,3-4,7-9H2,1-2H3
InChIKeyARZPZTYUMYEMEB-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.21
Rot. Bonds1

About 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine

3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine (PubChem CID 117452507) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine.

Molecular Properties

Compound Name3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
PubChem CID117452507
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine
SMILESCC1(C)COc2cc(C3CCNC3)cc(Cl)c2OC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)8-18-13-6-11(10-3-4-17-7-10)5-12(16)14(13)19-9-15/h5-6,10,17H,3-4,7-9H2,1-2H3
InChIKeyARZPZTYUMYEMEB-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476785
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
CID 117495717
3-(4-bromo-3-chloro-5-fluorophenyl)pyrrolidine
CID 117446844
1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
CID 117392708
3-(3-chloro-4-cyclopropyl-5-methoxyphenyl)pyrrolidine
CID 117382800
3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
CID 117387946
3-(4-chloro-5-propan-2-ylfuran-2-yl)pyrrolidine
CID 83835431
2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine
CID 117476724
3-(4-chloro-3-methylphenyl)pyrrolidine;hydrochloride
CID 169498285
3-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117423037
3-[3-chloro-4-(oxan-4-yl)phenyl]pyrrolidine
CID 117418775
3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
CID 117468030

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine?
The IUPAC name of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine (CID 117452507) is 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine.
What is the SMILES notation for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine?
The canonical SMILES for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine is CC1(C)COc2cc(C3CCNC3)cc(Cl)c2OC1.
What is the InChIKey of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine?
The InChIKey is ARZPZTYUMYEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2)8-18-13-6-11(10-3-4-17-7-10)5-12(16)14(13)19-9-15/h5-6,10,17H,3-4,7-9H2,1-2H3.
What are the key properties of 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine?
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine has a molecular weight of 281.78 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)pyrrolidine is sourced from PubChem (CID 117452507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).