7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine

C29H33NO2 — CID 24865177

IUPAC7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine
SMILESCN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
InChIKeyNLIRDIJPNPPVES-UHFFFAOYSA-N
MW427.59 g/mol
LogP7.56
Rot. Bonds12

About 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine

7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine (PubChem CID 24865177) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine.

Molecular Properties

Compound Name7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine
PubChem CID24865177
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine
SMILESCN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
InChIKeyNLIRDIJPNPPVES-UHFFFAOYSA-N
XLogP7.56
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine?
The IUPAC name of 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine (CID 24865177) is 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine.
What is the SMILES notation for 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine?
The canonical SMILES for 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine is CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1.
What is the InChIKey of 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine?
The InChIKey is NLIRDIJPNPPVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3.
What are the key properties of 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine?
7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine has a molecular weight of 427.59 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-benzofuran-2-yl)phenoxy]-N-benzyl-N-methylheptan-1-amine is sourced from PubChem (CID 24865177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).