1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol

C15H23NO4 — CID 107262785

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c1-2-3-6-18-10-13(17)9-16-8-12-4-5-14-15(7-12)20-11-19-14/h4-5,7,13,16-17H,2-3,6,8-11H2,1H3
InChIKeyZXTUGZXGGAWJKU-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.68
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol

1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol (PubChem CID 107262785) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
PubChem CID107262785
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c1-2-3-6-18-10-13(17)9-16-8-12-4-5-14-15(7-12)20-11-19-14/h4-5,7,13,16-17H,2-3,6,8-11H2,1H3
InChIKeyZXTUGZXGGAWJKU-UHFFFAOYSA-N
XLogP1.68
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.68
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-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 7176743
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
CID 2809887
1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
CID 107230499
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
1-(2-butoxyethoxy)-3-[(6-methyl-3-pyridinyl)methylamino]propan-2-ol
CID 60969174
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol (CID 107262785) is 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol is CCCCOCC(O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol?
The InChIKey is ZXTUGZXGGAWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-3-6-18-10-13(17)9-16-8-12-4-5-14-15(7-12)20-11-19-14/h4-5,7,13,16-17H,2-3,6,8-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol?
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol has a molecular weight of 281.35 g/mol, XLogP of 1.68, 9 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-ylmethylamino)-3-butoxypropan-2-ol is sourced from PubChem (CID 107262785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).