2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol

C13H17NO3 — CID 55172551

IUPAC2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
SMILESOC(CNCc1cccc2c1OCO2)C1CC1
InChIInChI=1S/C13H17NO3/c15-11(9-4-5-9)7-14-6-10-2-1-3-12-13(10)17-8-16-12/h1-3,9,11,14-15H,4-8H2
InChIKeyOGIKLPWXTRXIET-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.28
Rot. Bonds5

About 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol

2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol (PubChem CID 55172551) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
PubChem CID55172551
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
SMILESOC(CNCc1cccc2c1OCO2)C1CC1
InChIInChI=1S/C13H17NO3/c15-11(9-4-5-9)7-14-6-10-2-1-3-12-13(10)17-8-16-12/h1-3,9,11,14-15H,4-8H2
InChIKeyOGIKLPWXTRXIET-UHFFFAOYSA-N
XLogP1.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
CID 63295167
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol (CID 55172551) is 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol is OC(CNCc1cccc2c1OCO2)C1CC1.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol?
The InChIKey is OGIKLPWXTRXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11(9-4-5-9)7-14-6-10-2-1-3-12-13(10)17-8-16-12/h1-3,9,11,14-15H,4-8H2.
What are the key properties of 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol?
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol has a molecular weight of 235.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol is sourced from PubChem (CID 55172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).