(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine

C15H18BrNO3 — CID 81403898

IUPAC(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESCOc1cc(Br)c(CN[C@@H](C)c2ccco2)cc1OC
InChIInChI=1S/C15H18BrNO3/c1-10(13-5-4-6-20-13)17-9-11-7-14(18-2)15(19-3)8-12(11)16/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1
InChIKeyPEAYUOMYNMJFMA-JTQLQIEISA-N
MW340.22 g/mol
LogP3.91
Rot. Bonds6

About (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81403898) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81403898
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
SMILESCOc1cc(Br)c(CN[C@@H](C)c2ccco2)cc1OC
InChIInChI=1S/C15H18BrNO3/c1-10(13-5-4-6-20-13)17-9-11-7-14(18-2)15(19-3)8-12(11)16/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1
InChIKeyPEAYUOMYNMJFMA-JTQLQIEISA-N
XLogP3.91
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 9482211
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
N-[(2,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43400255
2-bromo-4-[[1-(furan-2-yl)ethylamino]methyl]-6-methoxyphenol
CID 43400285
(1R)-N-[(2-bromo-5-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403407
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-2,6-dimethoxyphenol
CID 81402939
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624665
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-pyridin-2-ylethanamine;hydrochloride
CID 47008250
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402570
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine (CID 81403898) is (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine is COc1cc(Br)c(CN[C@@H](C)c2ccco2)cc1OC.
What is the InChIKey of (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is PEAYUOMYNMJFMA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(13-5-4-6-20-13)17-9-11-7-14(18-2)15(19-3)8-12(11)16/h4-8,10,17H,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 340.22 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81403898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).