N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline

C19H22N2O3 — CID 167822387

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline
SMILESCC(Nc1cccc(N2CCOCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c1-14(15-5-6-18-19(11-15)24-13-23-18)20-16-3-2-4-17(12-16)21-7-9-22-10-8-21/h2-6,11-12,14,20H,7-10,13H2,1H3
InChIKeyKQSSMUMOMYCQQO-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline (PubChem CID 167822387) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline
PubChem CID167822387
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline
SMILESCC(Nc1cccc(N2CCOCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c1-14(15-5-6-18-19(11-15)24-13-23-18)20-16-3-2-4-17(12-16)21-7-9-22-10-8-21/h2-6,11-12,14,20H,7-10,13H2,1H3
InChIKeyKQSSMUMOMYCQQO-UHFFFAOYSA-N
XLogP3.42
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-morpholin-4-ylanilino)propanamide
CID 94643859
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
3-morpholin-4-yl-N-[1-(oxan-4-yl)ethyl]aniline
CID 75497897
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43675884
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline (CID 167822387) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline is CC(Nc1cccc(N2CCOCC2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline?
The InChIKey is KQSSMUMOMYCQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14(15-5-6-18-19(11-15)24-13-23-18)20-16-3-2-4-17(12-16)21-7-9-22-10-8-21/h2-6,11-12,14,20H,7-10,13H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline has a molecular weight of 326.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-morpholin-4-ylaniline is sourced from PubChem (CID 167822387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).