2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol

C16H23NO4 — CID 64912849

IUPAC2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
SMILESOC(CNCC1CCCCC1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO4/c18-13-4-2-1-3-12(13)8-17-9-14(19)11-5-6-15-16(7-11)21-10-20-15/h5-7,12-14,17-19H,1-4,8-10H2
InChIKeyICVHZWGCZMXGML-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.59
Rot. Bonds5

About 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol

2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol (PubChem CID 64912849) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
PubChem CID64912849
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
SMILESOC(CNCC1CCCCC1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H23NO4/c18-13-4-2-1-3-12(13)8-17-9-14(19)11-5-6-15-16(7-11)21-10-20-15/h5-7,12-14,17-19H,1-4,8-10H2
InChIKeyICVHZWGCZMXGML-UHFFFAOYSA-N
XLogP1.59
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol (CID 64912849) is 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol is OC(CNCC1CCCCC1O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is ICVHZWGCZMXGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c18-13-4-2-1-3-12(13)8-17-9-14(19)11-5-6-15-16(7-11)21-10-20-15/h5-7,12-14,17-19H,1-4,8-10H2.
What are the key properties of 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol?
2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 293.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 64912849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).