4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol

C15H20ClNO3 — CID 106126426

IUPAC4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H20ClNO3/c16-13-5-11(6-14-15(13)20-9-19-14)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2
InChIKeyUBTFJQXVIZKNEQ-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.71
Rot. Bonds4

About 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol

4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106126426) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106126426
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
SMILESOC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H20ClNO3/c16-13-5-11(6-14-15(13)20-9-19-14)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2
InChIKeyUBTFJQXVIZKNEQ-UHFFFAOYSA-N
XLogP2.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039461
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454425
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 115626276
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol (CID 106126426) is 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol is OC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is UBTFJQXVIZKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c16-13-5-11(6-14-15(13)20-9-19-14)8-17-7-10-1-3-12(18)4-2-10/h5-6,10,12,17-18H,1-4,7-9H2.
What are the key properties of 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol?
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 297.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106126426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).