6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol

C17H25NO3 — CID 81391191

IUPAC6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](NCc1cc2c(cc1O)OCO2)C1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-12(13-6-4-2-3-5-7-13)18-10-14-8-16-17(9-15(14)19)21-11-20-16/h8-9,12-13,18-19H,2-7,10-11H2,1H3/t12-/m0/s1
InChIKeyQEDVJKQWQIXMSE-LBPRGKRZSA-N
MW291.39 g/mol
LogP3.57
Rot. Bonds4

About 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 81391191) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID81391191
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](NCc1cc2c(cc1O)OCO2)C1CCCCCC1
InChIInChI=1S/C17H25NO3/c1-12(13-6-4-2-3-5-7-13)18-10-14-8-16-17(9-15(14)19)21-11-20-16/h8-9,12-13,18-19H,2-7,10-11H2,1H3/t12-/m0/s1
InChIKeyQEDVJKQWQIXMSE-LBPRGKRZSA-N
XLogP3.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
CID 81389866
2-[[[(1S)-1-cyclopentylethyl]amino]methyl]phenol
CID 81386738
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730932
6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2,6-difluorophenol
CID 81394254
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
6-[[(4-methylcycloheptyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 102795052
4-[(1-cyclohexylethylamino)methyl]-2,6-dimethylphenol
CID 62405183
1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 63794443

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 81391191) is 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol is C[C@H](NCc1cc2c(cc1O)OCO2)C1CCCCCC1.
What is the InChIKey of 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is QEDVJKQWQIXMSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(13-6-4-2-3-5-7-13)18-10-14-8-16-17(9-15(14)19)21-11-20-16/h8-9,12-13,18-19H,2-7,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 291.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 81391191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).