3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol

C14H21NO3 — CID 111449228

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
SMILESCCC(CCO)NCc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO3/c1-2-12(6-7-16)15-10-11-4-3-5-13-14(11)18-9-8-17-13/h3-5,12,15-16H,2,6-10H2,1H3
InChIKeyNXTDXCYEZFAIPE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.71
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol

3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol (PubChem CID 111449228) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
PubChem CID111449228
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol
SMILESCCC(CCO)NCc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO3/c1-2-12(6-7-16)15-10-11-4-3-5-13-14(11)18-9-8-17-13/h3-5,12,15-16H,2,6-10H2,1H3
InChIKeyNXTDXCYEZFAIPE-UHFFFAOYSA-N
XLogP1.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
3-[(2,3-dichlorophenyl)methylamino]pentan-1-ol
CID 115644707
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol (CID 111449228) is 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol is CCC(CCO)NCc1cccc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol?
The InChIKey is NXTDXCYEZFAIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-12(6-7-16)15-10-11-4-3-5-13-14(11)18-9-8-17-13/h3-5,12,15-16H,2,6-10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol?
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)pentan-1-ol is sourced from PubChem (CID 111449228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).