2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

C13H16ClNO2 — CID 117387308

IUPAC2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCc1c2c(cc(Cl)c1C1(C)CCCN1)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-11(13(2)4-3-5-15-13)9(14)6-10-12(8)17-7-16-10/h6,15H,3-5,7H2,1-2H3
InChIKeyKXWOWWKBNINLBM-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.98
Rot. Bonds1

About 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine

2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (PubChem CID 117387308) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
PubChem CID117387308
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
SMILESCc1c2c(cc(Cl)c1C1(C)CCCN1)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-11(13(2)4-3-5-15-13)9(14)6-10-12(8)17-7-16-10/h6,15H,3-5,7H2,1-2H3
InChIKeyKXWOWWKBNINLBM-UHFFFAOYSA-N
XLogP2.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423009
2-(6-chloro-1,3-benzodioxol-4-yl)-2-methylpyrrolidine
CID 117351983
2-methyl-2-(7-methyl-1,3-benzodioxol-5-yl)pyrrolidine
CID 117312549
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423010
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-methylpyrrolidine
CID 117387927
2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423013
2-(6-bromo-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117456976
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
2-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpyrrolidine
CID 117456233
3-chloro-5-methyl-4-(2-methylpyrrolidin-2-yl)benzene-1,2-diol
CID 117356258
2-(2-chloro-4-methylphenyl)-2-methylpyrrolidine
CID 117299721

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The IUPAC name of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine (CID 117387308) is 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The canonical SMILES for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is Cc1c2c(cc(Cl)c1C1(C)CCCN1)OCO2.
What is the InChIKey of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
The InChIKey is KXWOWWKBNINLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-11(13(2)4-3-5-15-13)9(14)6-10-12(8)17-7-16-10/h6,15H,3-5,7H2,1-2H3.
What are the key properties of 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine?
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine has a molecular weight of 253.73 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine is sourced from PubChem (CID 117387308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).