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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Related Compounds

N-((Benzofuran-2-yl)methyl)-N''-(4''-methoxybenzyl)piperazine
CID 46914487
(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)(phenyl)methanone
CID 9858858
(4-methoxyphenyl)(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)methanone
CID 10109322
1-(4-Benzofuran-5-yl-but-3-ynyl)-4-phenyl-1,2,3,6-tetrahydro-pyridine
CID 10782455
Lauralkonium Chloride
CID 3038487
3-[12-(Benzylmethylamino)dodecyloxy]xanthen-9-one
CID 16066832
3-[7-(Benzylmethylamino)-heptyloxy]xanthen-9-one
CID 44421953
3-[8-(Benzylmethylamino)octyloxy]xanthen-9-one
CID 44421954
3-[9-(Benzylmethylamino)nonyloxy]xanthen-9-one
CID 44421955
3-[10-(Benzylmethylamino)decyloxy]xanthen-9-one
CID 44421959
3-[11-(Benzylmethylamino)undecyloxy]xanthen-9-one
CID 44421960
4-{3-(4-Hydroxy-phenyl)-4-ethyl-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-furan-2-yl}-phenol
CID 44319061

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).