N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline

C19H22N2O2 — CID 39447919

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESc1cc2c(cc1CNc1ccc(N3CCCC3)cc1)OCCO2
InChIInChI=1S/C19H22N2O2/c1-2-10-21(9-1)17-6-4-16(5-7-17)20-14-15-3-8-18-19(13-15)23-12-11-22-18/h3-8,13,20H,1-2,9-12,14H2
InChIKeyLEDDDTRRZGWEPG-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.67
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline (PubChem CID 39447919) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
PubChem CID39447919
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESc1cc2c(cc1CNc1ccc(N3CCCC3)cc1)OCCO2
InChIInChI=1S/C19H22N2O2/c1-2-10-21(9-1)17-6-4-16(5-7-17)20-14-15-3-8-18-19(13-15)23-12-11-22-18/h3-8,13,20H,1-2,9-12,14H2
InChIKeyLEDDDTRRZGWEPG-UHFFFAOYSA-N
XLogP3.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline (CID 39447919) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline is c1cc2c(cc1CNc1ccc(N3CCCC3)cc1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline?
The InChIKey is LEDDDTRRZGWEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-10-21(9-1)17-6-4-16(5-7-17)20-14-15-3-8-18-19(13-15)23-12-11-22-18/h3-8,13,20H,1-2,9-12,14H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline has a molecular weight of 310.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 39447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).