(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C23H30N2O — CID 131801067

IUPAC(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2
InChIInChI=1S/C23H30N2O/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18/h4-8,19-20H,9-14,24H2,1-3H3/t20-/m0/s1
InChIKeyFZGIFVXXZBRMFW-FQEVSTJZSA-N
MW350.51 g/mol
LogP4.38
Rot. Bonds3

About (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 131801067) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound Name(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID131801067
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2
InChIInChI=1S/C23H30N2O/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18/h4-8,19-20H,9-14,24H2,1-3H3/t20-/m0/s1
InChIKeyFZGIFVXXZBRMFW-FQEVSTJZSA-N
XLogP4.38
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 131801067) is (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)C[C@@H](CN1CCC(c3ccccc3)CC1)O2.
What is the InChIKey of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is FZGIFVXXZBRMFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O/c1-15-16(2)23-21(17(3)22(15)24)13-20(26-23)14-25-11-9-19(10-12-25)18-7-5-4-6-8-18/h4-8,19-20H,9-14,24H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
(2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 350.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6,7-trimethyl-2-[(4-phenylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 131801067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).