1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine

C13H17ClN2O2 — CID 103576615

IUPAC1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc(Cl)c3c(c2)OCO3)CC1N
InChIInChI=1S/C13H17ClN2O2/c1-8-4-16(6-11(8)15)5-9-2-10(14)13-12(3-9)17-7-18-13/h2-3,8,11H,4-7,15H2,1H3
InChIKeyJUBMDEYUSPKKBV-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.85
Rot. Bonds2

About 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine

1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine (PubChem CID 103576615) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
PubChem CID103576615
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine
SMILESCC1CN(Cc2cc(Cl)c3c(c2)OCO3)CC1N
InChIInChI=1S/C13H17ClN2O2/c1-8-4-16(6-11(8)15)5-9-2-10(14)13-12(3-9)17-7-18-13/h2-3,8,11H,4-7,15H2,1H3
InChIKeyJUBMDEYUSPKKBV-UHFFFAOYSA-N
XLogP1.85
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-amine
CID 65250202
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961022
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
2-[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl]acetic acid
CID 64616505
[1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788850
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576942
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylmorpholine
CID 134055216
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,5-diethylpiperazine
CID 64978599
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine
CID 120909190
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperidine-2-carbaldehyde
CID 62656619
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine (CID 103576615) is 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine is CC1CN(Cc2cc(Cl)c3c(c2)OCO3)CC1N.
What is the InChIKey of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine?
The InChIKey is JUBMDEYUSPKKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-4-16(6-11(8)15)5-9-2-10(14)13-12(3-9)17-7-18-13/h2-3,8,11H,4-7,15H2,1H3.
What are the key properties of 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine?
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine has a molecular weight of 268.74 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 103576615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).