(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine

C17H18BrNO2 — CID 30615838

IUPAC(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO2/c1-11-5-3-4-6-14(11)12(2)19-9-13-7-16-17(8-15(13)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGDQRNGLYMBJFSR-LBPRGKRZSA-N
MW348.24 g/mol
LogP4.34
Rot. Bonds4

About (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine

(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 30615838) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID30615838
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO2/c1-11-5-3-4-6-14(11)12(2)19-9-13-7-16-17(8-15(13)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyGDQRNGLYMBJFSR-LBPRGKRZSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369208
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 119114147
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104865448
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640069
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118
N-[(4-bromothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 43085346

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine (CID 30615838) is (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1[C@H](C)NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is GDQRNGLYMBJFSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-5-3-4-6-14(11)12(2)19-9-13-7-16-17(8-15(13)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine?
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 348.24 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 30615838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).