1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride

C18H27ClNO4- — CID 46863797

IUPAC1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
SMILESCN(CC(O)COCc1ccc2c(c1)OCO2)C1CCCCC1.[Cl-]
InChIInChI=1S/C18H27NO4.ClH/c1-19(15-5-3-2-4-6-15)10-16(20)12-21-11-14-7-8-17-18(9-14)23-13-22-17;/h7-9,15-16,20H,2-6,10-13H2,1H3;1H/p-1
InChIKeyKYQQAWLHBBYQFU-UHFFFAOYSA-M
MW356.87 g/mol
LogP-0.44
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride

1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride (PubChem CID 46863797) has the molecular formula C18H27ClNO4- and a molecular weight of 356.87 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
PubChem CID46863797
Molecular FormulaC18H27ClNO4-
Molecular Weight356.87 g/mol
Exact Mass356.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
SMILESCN(CC(O)COCc1ccc2c(c1)OCO2)C1CCCCC1.[Cl-]
InChIInChI=1S/C18H27NO4.ClH/c1-19(15-5-3-2-4-6-15)10-16(20)12-21-11-14-7-8-17-18(9-14)23-13-22-17;/h7-9,15-16,20H,2-6,10-13H2,1H3;1H/p-1
InChIKeyKYQQAWLHBBYQFU-UHFFFAOYSA-M
XLogP-0.44
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 124818957
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-[cyclohexyl(methyl)amino]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 3416277
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 78793234
1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 51160302
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride (CID 46863797) is 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride is CN(CC(O)COCc1ccc2c(c1)OCO2)C1CCCCC1.[Cl-].
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride?
The InChIKey is KYQQAWLHBBYQFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO4.ClH/c1-19(15-5-3-2-4-6-15)10-16(20)12-21-11-14-7-8-17-18(9-14)23-13-22-17;/h7-9,15-16,20H,2-6,10-13H2,1H3;1H/p-1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride?
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride has a molecular weight of 356.87 g/mol, XLogP of -0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride is sourced from PubChem (CID 46863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).