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

C14H18BrNO3 — CID 43217029

IUPAC4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol
SMILESOC1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C14H18BrNO3/c15-12-5-9(6-13-14(12)19-8-18-13)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-17H,1-4,7-8H2
InChIKeyJBAPBPMBLDFUGP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.57
Rot. Bonds3

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

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol (PubChem CID 43217029) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol
PubChem CID43217029
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol
SMILESOC1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C14H18BrNO3/c15-12-5-9(6-13-14(12)19-8-18-13)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-17H,1-4,7-8H2
InChIKeyJBAPBPMBLDFUGP-UHFFFAOYSA-N
XLogP2.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol (CID 43217029) is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol is OC1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1.
What is the InChIKey of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol?
The InChIKey is JBAPBPMBLDFUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-12-5-9(6-13-14(12)19-8-18-13)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-17H,1-4,7-8H2.
What are the key properties of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol?
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol has a molecular weight of 328.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 43217029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).