(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine

C17H18BrNO2 — CID 28643531

IUPAC(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
SMILESC[C@H](NCc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12(14-3-2-4-15(18)10-14)19-11-13-5-6-16-17(9-13)21-8-7-20-16/h2-6,9-10,12,19H,7-8,11H2,1H3/t12-/m0/s1
InChIKeyKYSYSHGYJMDHJN-LBPRGKRZSA-N
MW348.24 g/mol
LogP4.07
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine

(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (PubChem CID 28643531) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
PubChem CID28643531
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
SMILESC[C@H](NCc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c1-12(14-3-2-4-15(18)10-14)19-11-13-5-6-16-17(9-13)21-8-7-20-16/h2-6,9-10,12,19H,7-8,11H2,1H3/t12-/m0/s1
InChIKeyKYSYSHGYJMDHJN-LBPRGKRZSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(furan-2-yl)ethanamine
CID 28643569
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365243
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine (CID 28643531) is (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine is C[C@H](NCc1ccc2c(c1)OCCO2)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
The InChIKey is KYSYSHGYJMDHJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(14-3-2-4-15(18)10-14)19-11-13-5-6-16-17(9-13)21-8-7-20-16/h2-6,9-10,12,19H,7-8,11H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine?
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine has a molecular weight of 348.24 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine is sourced from PubChem (CID 28643531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).