3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine

C22H29NO — CID 97301987

IUPAC3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine
SMILESCCC1(CC)O[C@@](CCCNC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H29NO/c1-4-21(5-2)19-14-9-10-15-20(19)22(24-21,16-11-17-23-3)18-12-7-6-8-13-18/h6-10,12-15,23H,4-5,11,16-17H2,1-3H3/t22-/m0/s1
InChIKeyYQWNJDDKZBFFJW-QFIPXVFZSA-N
MW323.48 g/mol
LogP4.98
Rot. Bonds7

About 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine

3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine (PubChem CID 97301987) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine
PubChem CID97301987
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine
SMILESCCC1(CC)O[C@@](CCCNC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H29NO/c1-4-21(5-2)19-14-9-10-15-20(19)22(24-21,16-11-17-23-3)18-12-7-6-8-13-18/h6-10,12-15,23H,4-5,11,16-17H2,1-3H3/t22-/m0/s1
InChIKeyYQWNJDDKZBFFJW-QFIPXVFZSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Blarcamesine
CID 9882189
Tofenacin
CID 25315
Desmethylcitalopram
CID 162180
Talopram
CID 23573
Blarcamesine Hydrochloride
CID 46932299
Talopram Hydrochloride
CID 71176
Desmethylescitalopram
CID 11255350
3H-spiro[2-benzofuran-1,4'-piperidine]
CID 10442498
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768
1''-(2-phenylhexyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10315820
1''-(2-phenylpentyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10359602
1''-(2-phenylpropyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10380513

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine (CID 97301987) is 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine is CCC1(CC)O[C@@](CCCNC)(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine?
The InChIKey is YQWNJDDKZBFFJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29NO/c1-4-21(5-2)19-14-9-10-15-20(19)22(24-21,16-11-17-23-3)18-12-7-6-8-13-18/h6-10,12-15,23H,4-5,11,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine?
3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine has a molecular weight of 323.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3,3-diethyl-1-phenyl-2-benzofuran-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 97301987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).