1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol

C18H21NO4 — CID 10639068

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol
SMILESCC(NCc1ccccc1)C(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO4/c1-13(19-10-14-5-3-2-4-6-14)16(20)11-21-15-7-8-17-18(9-15)23-12-22-17/h2-9,13,16,19-20H,10-12H2,1H3
InChIKeyZNJJKNOJAWTQCM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol

1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol (PubChem CID 10639068) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol
PubChem CID10639068
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol
SMILESCC(NCc1ccccc1)C(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO4/c1-13(19-10-14-5-3-2-4-6-14)16(20)11-21-15-7-8-17-18(9-15)23-12-22-17/h2-9,13,16,19-20H,10-12H2,1H3
InChIKeyZNJJKNOJAWTQCM-UHFFFAOYSA-N
XLogP2.33
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-phenylmethoxypropanamide
CID 52528634
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 47930490

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol (CID 10639068) is 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol is CC(NCc1ccccc1)C(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol?
The InChIKey is ZNJJKNOJAWTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13(19-10-14-5-3-2-4-6-14)16(20)11-21-15-7-8-17-18(9-15)23-12-22-17/h2-9,13,16,19-20H,10-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol?
1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol has a molecular weight of 315.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-(benzylamino)butan-2-ol is sourced from PubChem (CID 10639068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).