N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine

C16H22BrNO2 — CID 43434092

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine
SMILESCCC1CCCCC1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H22BrNO2/c1-2-11-5-3-4-6-14(11)18-9-12-7-15-16(8-13(12)17)20-10-19-15/h7-8,11,14,18H,2-6,9-10H2,1H3
InChIKeyQMASIGFQAVGISI-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.24
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine (PubChem CID 43434092) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine
PubChem CID43434092
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine
SMILESCCC1CCCCC1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H22BrNO2/c1-2-11-5-3-4-6-14(11)18-9-12-7-15-16(8-13(12)17)20-10-19-15/h7-8,11,14,18H,2-6,9-10H2,1H3
InChIKeyQMASIGFQAVGISI-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine (CID 43434092) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine is CCC1CCCCC1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine?
The InChIKey is QMASIGFQAVGISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-11-5-3-4-6-14(11)18-9-12-7-15-16(8-13(12)17)20-10-19-15/h7-8,11,14,18H,2-6,9-10H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine has a molecular weight of 340.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylcyclohexan-1-amine is sourced from PubChem (CID 43434092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).