(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine

C18H20BrNO — CID 81382292

IUPAC(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20BrNO/c1-12(14-4-3-5-17(19)11-14)20-13(2)15-6-7-18-16(10-15)8-9-21-18/h3-7,10-13,20H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyXFSMKLIKHITHAU-UEWDXFNNSA-N
MW346.27 g/mol
LogP4.80
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine (PubChem CID 81382292) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
PubChem CID81382292
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccc(Br)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20BrNO/c1-12(14-4-3-5-17(19)11-14)20-13(2)15-6-7-18-16(10-15)8-9-21-18/h3-7,10-13,20H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyXFSMKLIKHITHAU-UEWDXFNNSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 81379156
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81347474
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81406233
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpentan-2-amine
CID 43775759
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 43773640
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-thiophen-3-ylethyl)ethanamine
CID 62842384
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 61473512
1-cyclohexyl-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 62405191
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpentan-3-amine
CID 54954752
2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721971
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine (CID 81382292) is (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine is CC(N[C@@H](C)c1cccc(Br)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine?
The InChIKey is XFSMKLIKHITHAU-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12(14-4-3-5-17(19)11-14)20-13(2)15-6-7-18-16(10-15)8-9-21-18/h3-7,10-13,20H,8-9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine has a molecular weight of 346.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine is sourced from PubChem (CID 81382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).