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

C14H18BrNO4 — CID 129398070

IUPAC(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCO1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4/c1-9(16-8-14-19-4-5-20-14)10-6-12-13(7-11(10)15)18-3-2-17-12/h6-7,9,14,16H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyDETXDNINRCYHQV-VIFPVBQESA-N
MW344.21 g/mol
LogP2.24
Rot. Bonds4

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

(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine (PubChem CID 129398070) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine
PubChem CID129398070
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCO1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4/c1-9(16-8-14-19-4-5-20-14)10-6-12-13(7-11(10)15)18-3-2-17-12/h6-7,9,14,16H,2-5,8H2,1H3/t9-/m0/s1
InChIKeyDETXDNINRCYHQV-VIFPVBQESA-N
XLogP2.24
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 95575892
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-cyclopentylpropanamide
CID 55863109
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-2-methylbutan-1-amine
CID 43492661
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-cyclopent-2-en-1-ylacetamide
CID 47060843
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethyl]ethanamine
CID 43492667

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine (CID 129398070) is (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine is C[C@H](NCC1OCCO1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine?
The InChIKey is DETXDNINRCYHQV-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-9(16-8-14-19-4-5-20-14)10-6-12-13(7-11(10)15)18-3-2-17-12/h6-7,9,14,16H,2-5,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine?
(1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine has a molecular weight of 344.21 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(1,3-dioxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 129398070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).