2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol

C15H21NO3 — CID 64927485

IUPAC2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c17-13-4-2-1-3-12(13)9-16-8-11-5-6-14-15(7-11)19-10-18-14/h5-7,12-13,16-17H,1-4,8-10H2
InChIKeyGUEZGIOLPRLEQI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.06
Rot. Bonds4

About 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol

2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol (PubChem CID 64927485) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
PubChem CID64927485
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
SMILESOC1CCCCC1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c17-13-4-2-1-3-12(13)9-16-8-11-5-6-14-15(7-11)19-10-18-14/h5-7,12-13,16-17H,1-4,8-10H2
InChIKeyGUEZGIOLPRLEQI-UHFFFAOYSA-N
XLogP2.06
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 64912849
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol (CID 64927485) is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol is OC1CCCCC1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol?
The InChIKey is GUEZGIOLPRLEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-13-4-2-1-3-12(13)9-16-8-11-5-6-14-15(7-11)19-10-18-14/h5-7,12-13,16-17H,1-4,8-10H2.
What are the key properties of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol?
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol has a molecular weight of 263.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 64927485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).