N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine

C24H24BrNO — CID 166440188

IUPACN-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine
SMILESC[C@]1(CN(Cc2ccccc2)Cc2ccccc2)COc2ccc(Br)cc21
InChIInChI=1S/C24H24BrNO/c1-24(18-27-23-13-12-21(25)14-22(23)24)17-26(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-14H,15-18H2,1H3/t24-/m0/s1
InChIKeyLPQAUPVVUPYNKD-DEOSSOPVSA-N
MW422.37 g/mol
LogP5.80
Rot. Bonds6

About N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine

N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine (PubChem CID 166440188) has the molecular formula C24H24BrNO and a molecular weight of 422.37 g/mol. Its IUPAC name is N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine
PubChem CID166440188
Molecular FormulaC24H24BrNO
Molecular Weight422.37 g/mol
Exact Mass421.10
IUPAC NameN-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine
SMILESC[C@]1(CN(Cc2ccccc2)Cc2ccccc2)COc2ccc(Br)cc21
InChIInChI=1S/C24H24BrNO/c1-24(18-27-23-13-12-21(25)14-22(23)24)17-26(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-14H,15-18H2,1H3/t24-/m0/s1
InChIKeyLPQAUPVVUPYNKD-DEOSSOPVSA-N
XLogP5.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine (CID 166440188) is N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine is C[C@]1(CN(Cc2ccccc2)Cc2ccccc2)COc2ccc(Br)cc21.
What is the InChIKey of N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine?
The InChIKey is LPQAUPVVUPYNKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24BrNO/c1-24(18-27-23-13-12-21(25)14-22(23)24)17-26(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-14H,15-18H2,1H3/t24-/m0/s1.
What are the key properties of N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine?
N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine has a molecular weight of 422.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(3S)-5-bromo-3-methyl-2H-1-benzofuran-3-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 166440188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).