[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine

C25H26N2O3 — CID 68655198

IUPAC[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine
SMILESCOc1ccccc1-c1oc2cccc(OCCCc3ncccc3CN)c2c1C
InChIInChI=1S/C25H26N2O3/c1-17-24-22(29-15-7-10-20-18(16-26)8-6-14-27-20)12-5-13-23(24)30-25(17)19-9-3-4-11-21(19)28-2/h3-6,8-9,11-14H,7,10,15-16,26H2,1-2H3
InChIKeyNONUNIXHHHGXNJ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.28
Rot. Bonds8

About [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine

[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine (PubChem CID 68655198) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine
PubChem CID68655198
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine
SMILESCOc1ccccc1-c1oc2cccc(OCCCc3ncccc3CN)c2c1C
InChIInChI=1S/C25H26N2O3/c1-17-24-22(29-15-7-10-20-18(16-26)8-6-14-27-20)12-5-13-23(24)30-25(17)19-9-3-4-11-21(19)28-2/h3-6,8-9,11-14H,7,10,15-16,26H2,1-2H3
InChIKeyNONUNIXHHHGXNJ-UHFFFAOYSA-N
XLogP5.28
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine?
The IUPAC name of [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine (CID 68655198) is [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine.
What is the SMILES notation for [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine?
The canonical SMILES for [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine is COc1ccccc1-c1oc2cccc(OCCCc3ncccc3CN)c2c1C.
What is the InChIKey of [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine?
The InChIKey is NONUNIXHHHGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-24-22(29-15-7-10-20-18(16-26)8-6-14-27-20)12-5-13-23(24)30-25(17)19-9-3-4-11-21(19)28-2/h3-6,8-9,11-14H,7,10,15-16,26H2,1-2H3.
What are the key properties of [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine?
[2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine has a molecular weight of 402.49 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[2-(2-methoxyphenyl)-3-methyl-1-benzofuran-4-yl]oxy]propyl]-3-pyridinyl]methanamine is sourced from PubChem (CID 68655198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).