(2S)-2-anilinobut-3-en-1-ol

C10H13NO — CID 130626811

IUPAC(2S)-2-anilinobut-3-en-1-ol
SMILESC=C[C@@H](CO)Nc1ccccc1
InChIInChI=1S/C10H13NO/c1-2-9(8-12)11-10-6-4-3-5-7-10/h2-7,9,11-12H,1,8H2/t9-/m0/s1
InChIKeyBNQMPTUCFNTEDR-VIFPVBQESA-N
MW163.22 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-anilinobut-3-en-1-ol

(2S)-2-anilinobut-3-en-1-ol (PubChem CID 130626811) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S)-2-anilinobut-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-anilinobut-3-en-1-ol
PubChem CID130626811
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2S)-2-anilinobut-3-en-1-ol
SMILESC=C[C@@H](CO)Nc1ccccc1
InChIInChI=1S/C10H13NO/c1-2-9(8-12)11-10-6-4-3-5-7-10/h2-7,9,11-12H,1,8H2/t9-/m0/s1
InChIKeyBNQMPTUCFNTEDR-VIFPVBQESA-N
XLogP1.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.65
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-anilinobut-3-en-1-ol?
The IUPAC name of (2S)-2-anilinobut-3-en-1-ol (CID 130626811) is (2S)-2-anilinobut-3-en-1-ol.
What is the SMILES notation for (2S)-2-anilinobut-3-en-1-ol?
The canonical SMILES for (2S)-2-anilinobut-3-en-1-ol is C=C[C@@H](CO)Nc1ccccc1.
What is the InChIKey of (2S)-2-anilinobut-3-en-1-ol?
The InChIKey is BNQMPTUCFNTEDR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO/c1-2-9(8-12)11-10-6-4-3-5-7-10/h2-7,9,11-12H,1,8H2/t9-/m0/s1.
What are the key properties of (2S)-2-anilinobut-3-en-1-ol?
(2S)-2-anilinobut-3-en-1-ol has a molecular weight of 163.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilinobut-3-en-1-ol is sourced from PubChem (CID 130626811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).