3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol

C24H33NO2 — CID 19781097

IUPAC3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol
SMILESCc1c2c(c(CCCO)c(C(C)C)c1NCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C24H33NO2/c1-16(2)21-19(12-9-13-26)23-20(14-24(4,5)27-23)17(3)22(21)25-15-18-10-7-6-8-11-18/h6-8,10-11,16,25-26H,9,12-15H2,1-5H3
InChIKeyBEAMUBVRPIFDIN-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.37
Rot. Bonds7

About 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol

3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol (PubChem CID 19781097) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol
PubChem CID19781097
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol
SMILESCc1c2c(c(CCCO)c(C(C)C)c1NCc1ccccc1)OC(C)(C)C2
InChIInChI=1S/C24H33NO2/c1-16(2)21-19(12-9-13-26)23-20(14-24(4,5)27-23)17(3)22(21)25-15-18-10-7-6-8-11-18/h6-8,10-11,16,25-26H,9,12-15H2,1-5H3
InChIKeyBEAMUBVRPIFDIN-UHFFFAOYSA-N
XLogP5.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol?
The IUPAC name of 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol (CID 19781097) is 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol?
The canonical SMILES for 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol is Cc1c2c(c(CCCO)c(C(C)C)c1NCc1ccccc1)OC(C)(C)C2.
What is the InChIKey of 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol?
The InChIKey is BEAMUBVRPIFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-16(2)21-19(12-9-13-26)23-20(14-24(4,5)27-23)17(3)22(21)25-15-18-10-7-6-8-11-18/h6-8,10-11,16,25-26H,9,12-15H2,1-5H3.
What are the key properties of 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol?
3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol has a molecular weight of 367.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylamino)-2,2,4-trimethyl-6-propan-2-yl-3H-1-benzofuran-7-yl]propan-1-ol is sourced from PubChem (CID 19781097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).