1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol

C16H25NO4 — CID 13323732

IUPAC1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
SMILESCCCCNCC(O)COc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C16H25NO4/c1-4-5-9-17-10-12(18)11-19-13-7-6-8-14-15(13)21-16(2,3)20-14/h6-8,12,17-18H,4-5,9-11H2,1-3H3
InChIKeyFEXQMNXPLCAHOA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.32
Rot. Bonds8

About 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol

1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol (PubChem CID 13323732) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
PubChem CID13323732
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
SMILESCCCCNCC(O)COc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C16H25NO4/c1-4-5-9-17-10-12(18)11-19-13-7-6-8-14-15(13)21-16(2,3)20-14/h6-8,12,17-18H,4-5,9-11H2,1-3H3
InChIKeyFEXQMNXPLCAHOA-UHFFFAOYSA-N
XLogP2.32
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(benzhydrylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
CID 13323724
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
CID 13388433
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
CID 27269374
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(butylamino)-3-(2-phenylquinolin-4-yl)oxypropan-2-ol
CID 18432972
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
1-(3-aminopropylamino)-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 90672311

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol?
The IUPAC name of 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol (CID 13323732) is 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol?
The canonical SMILES for 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol is CCCCNCC(O)COc1cccc2c1OC(C)(C)O2.
What is the InChIKey of 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol?
The InChIKey is FEXQMNXPLCAHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-5-9-17-10-12(18)11-19-13-7-6-8-14-15(13)21-16(2,3)20-14/h6-8,12,17-18H,4-5,9-11H2,1-3H3.
What are the key properties of 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol?
1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol has a molecular weight of 295.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 13323732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).