6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol

C12H17NO3 — CID 117319949

IUPAC6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCC(CCN)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C12H17NO3/c1-8(4-5-13)9-2-3-10-12(11(9)14)16-7-6-15-10/h2-3,8,14H,4-7,13H2,1H3
InChIKeyOHHZRHFGJHUKOC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.62
Rot. Bonds3

About 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol

6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 117319949) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID117319949
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESCC(CCN)c1ccc2c(c1O)OCCO2
InChIInChI=1S/C12H17NO3/c1-8(4-5-13)9-2-3-10-12(11(9)14)16-7-6-15-10/h2-3,8,14H,4-7,13H2,1H3
InChIKeyOHHZRHFGJHUKOC-UHFFFAOYSA-N
XLogP1.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117342273
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol (CID 117319949) is 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol is CC(CCN)c1ccc2c(c1O)OCCO2.
What is the InChIKey of 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is OHHZRHFGJHUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(4-5-13)9-2-3-10-12(11(9)14)16-7-6-15-10/h2-3,8,14H,4-7,13H2,1H3.
What are the key properties of 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol?
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 223.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 117319949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).