2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine

C21H25ClN2O3 — CID 119110351

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
SMILESClc1cc(CCNCc2ccccc2N2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C21H25ClN2O3/c22-18-13-16(14-20-21(18)27-12-11-26-20)5-6-23-15-17-3-1-2-4-19(17)24-7-9-25-10-8-24/h1-4,13-14,23H,5-12,15H2
InChIKeyHPQWCOQUZWBALR-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.28
Rot. Bonds6

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine (PubChem CID 119110351) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
PubChem CID119110351
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
SMILESClc1cc(CCNCc2ccccc2N2CCOCC2)cc2c1OCCO2
InChIInChI=1S/C21H25ClN2O3/c22-18-13-16(14-20-21(18)27-12-11-26-20)5-6-23-15-17-3-1-2-4-19(17)24-7-9-25-10-8-24/h1-4,13-14,23H,5-12,15H2
InChIKeyHPQWCOQUZWBALR-UHFFFAOYSA-N
XLogP3.28
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 120684101
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517413
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 38724277
N,N-dimethyl-3-[(2-morpholin-4-ylphenyl)methylamino]propanamide
CID 71933821
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
2-morpholin-4-yl-N-[(2-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43220540
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 46977867
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111380341
2-(3-bromophenoxy)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 119110429
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine (CID 119110351) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine is Clc1cc(CCNCc2ccccc2N2CCOCC2)cc2c1OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine?
The InChIKey is HPQWCOQUZWBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-18-13-16(14-20-21(18)27-12-11-26-20)5-6-23-15-17-3-1-2-4-19(17)24-7-9-25-10-8-24/h1-4,13-14,23H,5-12,15H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine has a molecular weight of 388.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 119110351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).