N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine

C16H22BrNO2 — CID 43492667

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
SMILESCCNC(c1cc2c(cc1Br)OCCO2)C1CCCC1
InChIInChI=1S/C16H22BrNO2/c1-2-18-16(11-5-3-4-6-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16,18H,2-8H2,1H3
InChIKeyHGQNDUMMTKCTTG-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.06
Rot. Bonds4

About N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine (PubChem CID 43492667) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
PubChem CID43492667
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
SMILESCCNC(c1cc2c(cc1Br)OCCO2)C1CCCC1
InChIInChI=1S/C16H22BrNO2/c1-2-18-16(11-5-3-4-6-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16,18H,2-8H2,1H3
InChIKeyHGQNDUMMTKCTTG-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cycloheptyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 62587740
N-[(2-bromo-4-methylphenyl)-cycloheptylmethyl]ethanamine
CID 105027710
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-cyclopentylmethyl]ethanamine
CID 104541829
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
N-[(2-bromofuran-3-yl)-cyclobutylmethyl]ethanamine
CID 106858770

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine (CID 43492667) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine is CCNC(c1cc2c(cc1Br)OCCO2)C1CCCC1.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine?
The InChIKey is HGQNDUMMTKCTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-18-16(11-5-3-4-6-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,16,18H,2-8H2,1H3.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine has a molecular weight of 340.26 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine is sourced from PubChem (CID 43492667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).