[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol

C16H22BrNO3 — CID 62526215

IUPAC[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C16H22BrNO3/c1-11-2-4-16(9-19,5-3-11)18-8-12-6-14-15(7-13(12)17)21-10-20-14/h6-7,11,18-19H,2-5,8-10H2,1H3
InChIKeyJKCLGQBTGNPBRH-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.21
Rot. Bonds4

About [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol

[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol (PubChem CID 62526215) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol
PubChem CID62526215
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc3c(cc2Br)OCO3)CC1
InChIInChI=1S/C16H22BrNO3/c1-11-2-4-16(9-19,5-3-11)18-8-12-6-14-15(7-13(12)17)21-10-20-14/h6-7,11,18-19H,2-5,8-10H2,1H3
InChIKeyJKCLGQBTGNPBRH-UHFFFAOYSA-N
XLogP3.21
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol (CID 62526215) is [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(NCc2cc3c(cc2Br)OCO3)CC1.
What is the InChIKey of [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol?
The InChIKey is JKCLGQBTGNPBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11-2-4-16(9-19,5-3-11)18-8-12-6-14-15(7-13(12)17)21-10-20-14/h6-7,11,18-19H,2-5,8-10H2,1H3.
What are the key properties of [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol?
[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol has a molecular weight of 356.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 62526215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).