1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol

C30H38N2O2 — CID 162638987

IUPAC1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol
SMILESCCN(CC)CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38N2O2/c1-4-32(5-2)21-20-31-22-28(33)23-34-29-18-16-27(17-19-29)30(26-14-10-7-11-15-26)24(3)25-12-8-6-9-13-25/h6-19,28,31,33H,4-5,20-23H2,1-3H3/b30-24+
InChIKeyNDQOBOLMTKPDHT-BGABXYSRSA-N
MW458.65 g/mol
LogP5.34
Rot. Bonds13

About 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol

1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol (PubChem CID 162638987) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol
PubChem CID162638987
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol
SMILESCCN(CC)CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H38N2O2/c1-4-32(5-2)21-20-31-22-28(33)23-34-29-18-16-27(17-19-29)30(26-14-10-7-11-15-26)24(3)25-12-8-6-9-13-25/h6-19,28,31,33H,4-5,20-23H2,1-3H3/b30-24+
InChIKeyNDQOBOLMTKPDHT-BGABXYSRSA-N
XLogP5.34
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol (CID 162638987) is 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol is CCN(CC)CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is NDQOBOLMTKPDHT-BGABXYSRSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-4-32(5-2)21-20-31-22-28(33)23-34-29-18-16-27(17-19-29)30(26-14-10-7-11-15-26)24(3)25-12-8-6-9-13-25/h6-19,28,31,33H,4-5,20-23H2,1-3H3/b30-24+.
What are the key properties of 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol?
1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 458.65 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethylamino]-3-[4-[(E)-1,2-diphenylprop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 162638987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).