(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine

C16H16BrNO2 — CID 26682357

IUPAC(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)18-9-13-7-15-16(8-14(13)17)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m1/s1
InChIKeyLJTPOTOJROXXFK-LLVKDONJSA-N
MW334.21 g/mol
LogP4.03
Rot. Bonds4

About (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine

(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine (PubChem CID 26682357) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
PubChem CID26682357
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
SMILESC[C@@H](NCc1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)18-9-13-7-15-16(8-14(13)17)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m1/s1
InChIKeyLJTPOTOJROXXFK-LLVKDONJSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylaniline
CID 43393522
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
CID 63453308
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 61246559
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine?
The IUPAC name of (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine (CID 26682357) is (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine?
The canonical SMILES for (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine is C[C@@H](NCc1cc2c(cc1Br)OCO2)c1ccccc1.
What is the InChIKey of (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine?
The InChIKey is LJTPOTOJROXXFK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(12-5-3-2-4-6-12)18-9-13-7-15-16(8-14(13)17)20-10-19-15/h2-8,11,18H,9-10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine?
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine has a molecular weight of 334.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 26682357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).