6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol

C15H21NO4 — CID 62521859

IUPAC6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESOCC1(NCc2cc3c(cc2O)OCO3)CCCCC1
InChIInChI=1S/C15H21NO4/c17-9-15(4-2-1-3-5-15)16-8-11-6-13-14(7-12(11)18)20-10-19-13/h6-7,16-18H,1-5,8-10H2
InChIKeyXGTHTDPXKAWXQQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds4

About 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 62521859) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID62521859
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESOCC1(NCc2cc3c(cc2O)OCO3)CCCCC1
InChIInChI=1S/C15H21NO4/c17-9-15(4-2-1-3-5-15)16-8-11-6-13-14(7-12(11)18)20-10-19-13/h6-7,16-18H,1-5,8-10H2
InChIKeyXGTHTDPXKAWXQQ-UHFFFAOYSA-N
XLogP1.91
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 115733393
[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol
CID 62526215
[1-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexyl]methanol
CID 115909570
4-chloro-2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]phenol
CID 115733344
[1-[(2-fluorophenyl)methylamino]cyclohexyl]methanol
CID 55082363
[1-[(2,5-dimethylthiophen-3-yl)methylamino]cyclohexyl]methanol
CID 62521865
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81391191
[1-[(4-bromo-2-fluorophenyl)methylamino]cyclopentyl]methanol
CID 62522578
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]phenol
CID 115763018
[1-(1,3-thiazol-5-ylmethylamino)cyclohexyl]methanol
CID 62759471
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117297255

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 62521859) is 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol is OCC1(NCc2cc3c(cc2O)OCO3)CCCCC1.
What is the InChIKey of 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is XGTHTDPXKAWXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-9-15(4-2-1-3-5-15)16-8-11-6-13-14(7-12(11)18)20-10-19-13/h6-7,16-18H,1-5,8-10H2.
What are the key properties of 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 279.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 62521859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).