N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine

C18H22N2O2 — CID 99821650

IUPACN-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine
SMILESCOc1cc2c(c(CN(C)Cc3ccncc3)c1)O[C@@H](C)C2
InChIInChI=1S/C18H22N2O2/c1-13-8-15-9-17(21-3)10-16(18(15)22-13)12-20(2)11-14-4-6-19-7-5-14/h4-7,9-10,13H,8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyMUESETKIIGFLPB-ZDUSSCGKSA-N
MW298.39 g/mol
LogP3.05
Rot. Bonds5

About N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine

N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine (PubChem CID 99821650) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine
PubChem CID99821650
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine
SMILESCOc1cc2c(c(CN(C)Cc3ccncc3)c1)O[C@@H](C)C2
InChIInChI=1S/C18H22N2O2/c1-13-8-15-9-17(21-3)10-16(18(15)22-13)12-20(2)11-14-4-6-19-7-5-14/h4-7,9-10,13H,8,11-12H2,1-3H3/t13-/m0/s1
InChIKeyMUESETKIIGFLPB-ZDUSSCGKSA-N
XLogP3.05
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine (CID 99821650) is N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine is COc1cc2c(c(CN(C)Cc3ccncc3)c1)O[C@@H](C)C2.
What is the InChIKey of N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine?
The InChIKey is MUESETKIIGFLPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-8-15-9-17(21-3)10-16(18(15)22-13)12-20(2)11-14-4-6-19-7-5-14/h4-7,9-10,13H,8,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine?
N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine has a molecular weight of 298.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 99821650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).