1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine

C19H23N3O2 — CID 142814921

IUPAC1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine
SMILESCN(Cc1ccc2c(c1)OCO2)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C19H23N3O2/c1-21(11-14-2-7-18-19(10-14)24-13-23-18)17-8-9-22(12-17)16-5-3-15(20)4-6-16/h2-7,10,17H,8-9,11-13,20H2,1H3
InChIKeyBBWCQKDJPMJVKH-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine

1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine (PubChem CID 142814921) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine
PubChem CID142814921
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine
SMILESCN(Cc1ccc2c(c1)OCO2)C1CCN(c2ccc(N)cc2)C1
InChIInChI=1S/C19H23N3O2/c1-21(11-14-2-7-18-19(10-14)24-13-23-18)17-8-9-22(12-17)16-5-3-15(20)4-6-16/h2-7,10,17H,8-9,11-13,20H2,1H3
InChIKeyBBWCQKDJPMJVKH-UHFFFAOYSA-N
XLogP2.71
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine (CID 142814921) is 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine is CN(Cc1ccc2c(c1)OCO2)C1CCN(c2ccc(N)cc2)C1.
What is the InChIKey of 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine?
The InChIKey is BBWCQKDJPMJVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21(11-14-2-7-18-19(10-14)24-13-23-18)17-8-9-22(12-17)16-5-3-15(20)4-6-16/h2-7,10,17H,8-9,11-13,20H2,1H3.
What are the key properties of 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine?
1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine has a molecular weight of 325.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 142814921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).