(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol

C17H19NO — CID 134968937

IUPAC(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol
SMILESC=C[C@](CO)(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H19NO/c1-3-17(13-19,15-9-5-4-6-10-15)18-16-11-7-8-14(2)12-16/h3-12,18-19H,1,13H2,2H3/t17-/m1/s1
InChIKeyXCWOIPXVLHVAHK-QGZVFWFLSA-N
MW253.34 g/mol
LogP3.48
Rot. Bonds5

About (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol

(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol (PubChem CID 134968937) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol
PubChem CID134968937
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol
SMILESC=C[C@](CO)(Nc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C17H19NO/c1-3-17(13-19,15-9-5-4-6-10-15)18-16-11-7-8-14(2)12-16/h3-12,18-19H,1,13H2,2H3/t17-/m1/s1
InChIKeyXCWOIPXVLHVAHK-QGZVFWFLSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol?
The IUPAC name of (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol (CID 134968937) is (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol.
What is the SMILES notation for (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol?
The canonical SMILES for (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol is C=C[C@](CO)(Nc1cccc(C)c1)c1ccccc1.
What is the InChIKey of (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol?
The InChIKey is XCWOIPXVLHVAHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19NO/c1-3-17(13-19,15-9-5-4-6-10-15)18-16-11-7-8-14(2)12-16/h3-12,18-19H,1,13H2,2H3/t17-/m1/s1.
What are the key properties of (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol?
(2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol has a molecular weight of 253.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylanilino)-2-phenylbut-3-en-1-ol is sourced from PubChem (CID 134968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).