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

C15H20ClNO3 — CID 115655306

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)c2c(c1)OCCO2)C1CCOC1
InChIInChI=1S/C15H20ClNO3/c1-10(12-2-3-18-9-12)17-8-11-6-13(16)15-14(7-11)19-4-5-20-15/h6-7,10,12,17H,2-5,8-9H2,1H3
InChIKeyZIIOKBNCWDSFHD-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.63
Rot. Bonds4

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115655306) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115655306
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)c2c(c1)OCCO2)C1CCOC1
InChIInChI=1S/C15H20ClNO3/c1-10(12-2-3-18-9-12)17-8-11-6-13(16)15-14(7-11)19-4-5-20-15/h6-7,10,12,17H,2-5,8-9H2,1H3
InChIKeyZIIOKBNCWDSFHD-UHFFFAOYSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
CID 63360473
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
1-(oxolan-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115655170
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120787188
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115655306) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1cc(Cl)c2c(c1)OCCO2)C1CCOC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is ZIIOKBNCWDSFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(12-2-3-18-9-12)17-8-11-6-13(16)15-14(7-11)19-4-5-20-15/h6-7,10,12,17H,2-5,8-9H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 297.78 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).