7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde

C14H17ClN2O3 — CID 117477965

IUPAC7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCN1CC(CN)CC1c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C14H17ClN2O3/c1-17-5-8(4-16)2-11(17)12-10(15)3-9(6-18)13-14(12)20-7-19-13/h3,6,8,11H,2,4-5,7,16H2,1H3
InChIKeyJHIYYMKUDKWUOH-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.83
Rot. Bonds3

About 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde

7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde (PubChem CID 117477965) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
PubChem CID117477965
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde
SMILESCN1CC(CN)CC1c1c(Cl)cc(C=O)c2c1OCO2
InChIInChI=1S/C14H17ClN2O3/c1-17-5-8(4-16)2-11(17)12-10(15)3-9(6-18)13-14(12)20-7-19-13/h3,6,8,11H,2,4-5,7,16H2,1H3
InChIKeyJHIYYMKUDKWUOH-UHFFFAOYSA-N
XLogP1.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde (CID 117477965) is 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde is CN1CC(CN)CC1c1c(Cl)cc(C=O)c2c1OCO2.
What is the InChIKey of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is JHIYYMKUDKWUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-17-5-8(4-16)2-11(17)12-10(15)3-9(6-18)13-14(12)20-7-19-13/h3,6,8,11H,2,4-5,7,16H2,1H3.
What are the key properties of 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde?
7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 296.75 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 117477965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).