(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine

C20H23ClN2O — CID 67585503

IUPAC(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(Cl)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2O/c21-18-12-16-8-10-24-20(16)17(13-18)11-15-7-4-9-23(22)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,22H2/t15-,19+/m0/s1
InChIKeyAOVRSOJWKCYKLK-HNAYVOBHSA-N
MW342.87 g/mol
LogP4.14
Rot. Bonds3

About (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine

(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine (PubChem CID 67585503) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
PubChem CID67585503
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(Cl)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2O/c21-18-12-16-8-10-24-20(16)17(13-18)11-15-7-4-9-23(22)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,22H2/t15-,19+/m0/s1
InChIKeyAOVRSOJWKCYKLK-HNAYVOBHSA-N
XLogP4.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine
CID 67585248
(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586200
(2S,3S)-3-[[5-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 157228178
(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 159014334
(2R,3S)-3-benzyl-2-phenylpiperidin-1-amine
CID 152692298
(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 67585232
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethanamine
CID 113403553
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
CID 106365169
(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
CID 70200187

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine (CID 67585503) is (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine is NN1CCC[C@@H](Cc2cc(Cl)cc3c2OCC3)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
The InChIKey is AOVRSOJWKCYKLK-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H23ClN2O/c21-18-12-16-8-10-24-20(16)17(13-18)11-15-7-4-9-23(22)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,22H2/t15-,19+/m0/s1.
What are the key properties of (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine?
(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine has a molecular weight of 342.87 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 67585503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).