3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol

C13H18ClNO3 — CID 78997976

IUPAC3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO3/c1-9(2-3-16)15-8-10-6-11(14)13-12(7-10)17-4-5-18-13/h6-7,9,15-16H,2-5,8H2,1H3
InChIKeyQILWSTSTNTYLCA-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.97
Rot. Bonds5

About 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol (PubChem CID 78997976) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
PubChem CID78997976
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
SMILESCC(CCO)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO3/c1-9(2-3-16)15-8-10-6-11(14)13-12(7-10)17-4-5-18-13/h6-7,9,15-16H,2-5,8H2,1H3
InChIKeyQILWSTSTNTYLCA-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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]propanamide
CID 43402374
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylpropanamide
CID 61057618
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methoxypropan-2-amine
CID 43217160
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
(1R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398932
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol (CID 78997976) is 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol is CC(CCO)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The InChIKey is QILWSTSTNTYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9(2-3-16)15-8-10-6-11(14)13-12(7-10)17-4-5-18-13/h6-7,9,15-16H,2-5,8H2,1H3.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol has a molecular weight of 271.74 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol is sourced from PubChem (CID 78997976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).