1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine

C23H31NO4 — CID 112823345

IUPAC1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine
SMILESCCCCOc1cc(CNCc2cc3c(cc2OC)CC(C)O3)ccc1OC
InChIInChI=1S/C23H31NO4/c1-5-6-9-27-23-11-17(7-8-20(23)25-3)14-24-15-19-13-22-18(10-16(2)28-22)12-21(19)26-4/h7-8,11-13,16,24H,5-6,9-10,14-15H2,1-4H3
InChIKeyRSRNUNZAOPWPBP-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.50
Rot. Bonds10

About 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine

1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine (PubChem CID 112823345) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine
PubChem CID112823345
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine
SMILESCCCCOc1cc(CNCc2cc3c(cc2OC)CC(C)O3)ccc1OC
InChIInChI=1S/C23H31NO4/c1-5-6-9-27-23-11-17(7-8-20(23)25-3)14-24-15-19-13-22-18(10-16(2)28-22)12-21(19)26-4/h7-8,11-13,16,24H,5-6,9-10,14-15H2,1-4H3
InChIKeyRSRNUNZAOPWPBP-UHFFFAOYSA-N
XLogP4.50
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.50
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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Related Compounds

3-ethoxy-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
CID 78910435
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(2-pyrazol-1-yl-4-pyridinyl)methanamine
CID 38050159
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentanamine
CID 78910434
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-3-amine
CID 78910481
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pentan-2-amine
CID 78910436
2-cyclopentyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 115280469
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
CID 115349492
1-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 78942119
2-(2,2-difluoroethoxy)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 103081100
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(furan-2-yl)methanamine
CID 30044771

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine?
The IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine (CID 112823345) is 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine?
The canonical SMILES for 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine is CCCCOc1cc(CNCc2cc3c(cc2OC)CC(C)O3)ccc1OC.
What is the InChIKey of 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine?
The InChIKey is RSRNUNZAOPWPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-5-6-9-27-23-11-17(7-8-20(23)25-3)14-24-15-19-13-22-18(10-16(2)28-22)12-21(19)26-4/h7-8,11-13,16,24H,5-6,9-10,14-15H2,1-4H3.
What are the key properties of 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine?
1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine has a molecular weight of 385.50 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-4-methoxyphenyl)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]methanamine is sourced from PubChem (CID 112823345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).