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

C22H29NO2 — CID 19781082

IUPAC3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol
SMILESCc1c(CCCO)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C22H29NO2/c1-15-18(11-8-12-24)21-19(13-22(3,4)25-21)16(2)20(15)23-14-17-9-6-5-7-10-17/h5-7,9-10,23-24H,8,11-14H2,1-4H3
InChIKeyUJVBPZPINIGUGE-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.55
Rot. Bonds6

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

3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol (PubChem CID 19781082) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol
PubChem CID19781082
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol
SMILESCc1c(CCCO)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2
InChIInChI=1S/C22H29NO2/c1-15-18(11-8-12-24)21-19(13-22(3,4)25-21)16(2)20(15)23-14-17-9-6-5-7-10-17/h5-7,9-10,23-24H,8,11-14H2,1-4H3
InChIKeyUJVBPZPINIGUGE-UHFFFAOYSA-N
XLogP4.55
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.55
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)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol?
The IUPAC name of 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol (CID 19781082) is 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol?
The canonical SMILES for 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol is Cc1c(CCCO)c2c(c(C)c1NCc1ccccc1)CC(C)(C)O2.
What is the InChIKey of 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol?
The InChIKey is UJVBPZPINIGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-15-18(11-8-12-24)21-19(13-22(3,4)25-21)16(2)20(15)23-14-17-9-6-5-7-10-17/h5-7,9-10,23-24H,8,11-14H2,1-4H3.
What are the key properties of 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol?
3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol has a molecular weight of 339.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylamino)-2,2,4,6-tetramethyl-3H-1-benzofuran-7-yl]propan-1-ol is sourced from PubChem (CID 19781082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).