(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine

C16H17BrN2O2 — CID 95575892

IUPAC(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cccnc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H17BrN2O2/c1-11(19-10-12-3-2-4-18-9-12)13-7-15-16(8-14(13)17)21-6-5-20-15/h2-4,7-9,11,19H,5-6,10H2,1H3/t11-/m1/s1
InChIKeyMQSAAHGCUMQAFQ-LLVKDONJSA-N
MW349.23 g/mol
LogP3.47
Rot. Bonds4

About (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine

(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 95575892) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID95575892
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cccnc1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H17BrN2O2/c1-11(19-10-12-3-2-4-18-9-12)13-7-15-16(8-14(13)17)21-6-5-20-15/h2-4,7-9,11,19H,5-6,10H2,1H3/t11-/m1/s1
InChIKeyMQSAAHGCUMQAFQ-LLVKDONJSA-N
XLogP3.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine with MolForge

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Related Compounds

(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951106
1-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 78950275
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 56808505
(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine
CID 129398070
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-pyridin-3-ylmethanamine
CID 43486189
1-(2,5-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 43182272
(1R)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28670989
1-(5-fluoro-3-pyridinyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 103775385
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904
N-(pyridin-3-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 75495399
(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102978047

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine (CID 95575892) is (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine is C[C@@H](NCc1cccnc1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is MQSAAHGCUMQAFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11(19-10-12-3-2-4-18-9-12)13-7-15-16(8-14(13)17)21-6-5-20-15/h2-4,7-9,11,19H,5-6,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine?
(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 349.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 95575892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).