(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol

C18H21NO — CID 134968983

IUPAC(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol
SMILESC=C[C@](CO)(Nc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C18H21NO/c1-4-18(13-20,19-17-8-6-5-7-9-17)16-11-14(2)10-15(3)12-16/h4-12,19-20H,1,13H2,2-3H3/t18-/m1/s1
InChIKeyDYNJJMIDXXZGAE-GOSISDBHSA-N
MW267.37 g/mol
LogP3.79
Rot. Bonds5

About (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol

(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol (PubChem CID 134968983) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol
PubChem CID134968983
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol
SMILESC=C[C@](CO)(Nc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C18H21NO/c1-4-18(13-20,19-17-8-6-5-7-9-17)16-11-14(2)10-15(3)12-16/h4-12,19-20H,1,13H2,2-3H3/t18-/m1/s1
InChIKeyDYNJJMIDXXZGAE-GOSISDBHSA-N
XLogP3.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.79
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-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol?
The IUPAC name of (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol (CID 134968983) is (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol.
What is the SMILES notation for (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol?
The canonical SMILES for (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol is C=C[C@](CO)(Nc1ccccc1)c1cc(C)cc(C)c1.
What is the InChIKey of (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol?
The InChIKey is DYNJJMIDXXZGAE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO/c1-4-18(13-20,19-17-8-6-5-7-9-17)16-11-14(2)10-15(3)12-16/h4-12,19-20H,1,13H2,2-3H3/t18-/m1/s1.
What are the key properties of (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol?
(2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol has a molecular weight of 267.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-2-(3,5-dimethylphenyl)but-3-en-1-ol is sourced from PubChem (CID 134968983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).