(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine

C16H17BrN2O2 — CID 78951106

IUPAC(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1cc(Br)c2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C16H17BrN2O2/c1-11(13-3-2-4-18-10-13)19-9-12-7-14(17)16-15(8-12)20-5-6-21-16/h2-4,7-8,10-11,19H,5-6,9H2,1H3/t11-/m0/s1
InChIKeyFVIDKNXYQHGNHH-NSHDSACASA-N
MW349.23 g/mol
LogP3.47
Rot. Bonds4

About (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 78951106) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
PubChem CID78951106
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1cc(Br)c2c(c1)OCCO2)c1cccnc1
InChIInChI=1S/C16H17BrN2O2/c1-11(13-3-2-4-18-10-13)19-9-12-7-14(17)16-15(8-12)20-5-6-21-16/h2-4,7-8,10-11,19H,5-6,9H2,1H3/t11-/m0/s1
InChIKeyFVIDKNXYQHGNHH-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine (CID 78951106) is (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine is C[C@H](NCc1cc(Br)c2c(c1)OCCO2)c1cccnc1.
What is the InChIKey of (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is FVIDKNXYQHGNHH-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11(13-3-2-4-18-10-13)19-9-12-7-14(17)16-15(8-12)20-5-6-21-16/h2-4,7-8,10-11,19H,5-6,9H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine 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 (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 78951106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).