4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol

C15H21NO3 — CID 116957005

IUPAC4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol
SMILESCNC(c1ccc2c(c1)OCO2)C1CCC(O)CC1
InChIInChI=1S/C15H21NO3/c1-16-15(10-2-5-12(17)6-3-10)11-4-7-13-14(8-11)19-9-18-13/h4,7-8,10,12,15-17H,2-3,5-6,9H2,1H3
InChIKeyJVTPYHJBTKKOMJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds3

About 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol

4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol (PubChem CID 116957005) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol
PubChem CID116957005
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol
SMILESCNC(c1ccc2c(c1)OCO2)C1CCC(O)CC1
InChIInChI=1S/C15H21NO3/c1-16-15(10-2-5-12(17)6-3-10)11-4-7-13-14(8-11)19-9-18-13/h4,7-8,10,12,15-17H,2-3,5-6,9H2,1H3
InChIKeyJVTPYHJBTKKOMJ-UHFFFAOYSA-N
XLogP2.23
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 104989112
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol
CID 64738404
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
4-[methylamino-(4-propylphenyl)methyl]cyclohexan-1-ol
CID 116957004
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271544
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79758919
1,3-benzodioxol-5-yl(oxan-4-yl)methanol
CID 63935647
4-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]cyclohexan-1-amine
CID 116952305
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-cyclopropyl-1-(3,4-difluorophenyl)-N-methylmethanamine
CID 43484588

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol (CID 116957005) is 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol is CNC(c1ccc2c(c1)OCO2)C1CCC(O)CC1.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol?
The InChIKey is JVTPYHJBTKKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16-15(10-2-5-12(17)6-3-10)11-4-7-13-14(8-11)19-9-18-13/h4,7-8,10,12,15-17H,2-3,5-6,9H2,1H3.
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol?
4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(methylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 116957005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).