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

C21H26N2O — CID 67585232

IUPAC(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
SMILESC[C@H]1Cc2cccc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1
InChIInChI=1S/C21H26N2O/c1-15-13-18-9-5-10-19(21(18)24-15)14-17-11-6-12-23(22)20(17)16-7-3-2-4-8-16/h2-5,7-10,15,17,20H,6,11-14,22H2,1H3/t15-,17-,20?/m0/s1
InChIKeyLATLURJPZKVCGW-RQFJBDDASA-N
MW322.45 g/mol
LogP3.88
Rot. Bonds3

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

(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine (PubChem CID 67585232) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
PubChem CID67585232
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
SMILESC[C@H]1Cc2cccc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1
InChIInChI=1S/C21H26N2O/c1-15-13-18-9-5-10-19(21(18)24-15)14-17-11-6-12-23(22)20(17)16-7-3-2-4-8-16/h2-5,7-10,15,17,20H,6,11-14,22H2,1H3/t15-,17-,20?/m0/s1
InChIKeyLATLURJPZKVCGW-RQFJBDDASA-N
XLogP3.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The IUPAC name of (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine (CID 67585232) is (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine.
What is the SMILES notation for (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The canonical SMILES for (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine is C[C@H]1Cc2cccc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1.
What is the InChIKey of (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
The InChIKey is LATLURJPZKVCGW-RQFJBDDASA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-13-18-9-5-10-19(21(18)24-15)14-17-11-6-12-23(22)20(17)16-7-3-2-4-8-16/h2-5,7-10,15,17,20H,6,11-14,22H2,1H3/t15-,17-,20?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine?
(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine has a molecular weight of 322.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine is sourced from PubChem (CID 67585232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).