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

C12H17NO3 — CID 65034367

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
SMILESCC(CO)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-9(7-14)5-13-6-10-2-3-11-12(4-10)16-8-15-11/h2-4,9,13-14H,5-8H2,1H3
InChIKeyVOSYVFSJUGMMJY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.13
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol (PubChem CID 65034367) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
PubChem CID65034367
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
SMILESCC(CO)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c1-9(7-14)5-13-6-10-2-3-11-12(4-10)16-8-15-11/h2-4,9,13-14H,5-8H2,1H3
InChIKeyVOSYVFSJUGMMJY-UHFFFAOYSA-N
XLogP1.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
1-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 83960574
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol (CID 65034367) is 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol is CC(CO)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol?
The InChIKey is VOSYVFSJUGMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(7-14)5-13-6-10-2-3-11-12(4-10)16-8-15-11/h2-4,9,13-14H,5-8H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol?
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol has a molecular weight of 223.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol is sourced from PubChem (CID 65034367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).