(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol

C14H21NO2 — CID 165156054

IUPAC(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol
SMILESCCCCOc1cc([C@@H](CO)C2CC2)ccn1
InChIInChI=1S/C14H21NO2/c1-2-3-8-17-14-9-12(6-7-15-14)13(10-16)11-4-5-11/h6-7,9,11,13,16H,2-5,8,10H2,1H3/t13-/m0/s1
InChIKeyDYNXIJXTKMUFQB-ZDUSSCGKSA-N
MW235.33 g/mol
LogP2.75
Rot. Bonds7

About (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol

(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol (PubChem CID 165156054) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol.

Molecular Properties

Compound Name(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol
PubChem CID165156054
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol
SMILESCCCCOc1cc([C@@H](CO)C2CC2)ccn1
InChIInChI=1S/C14H21NO2/c1-2-3-8-17-14-9-12(6-7-15-14)13(10-16)11-4-5-11/h6-7,9,11,13,16H,2-5,8,10H2,1H3/t13-/m0/s1
InChIKeyDYNXIJXTKMUFQB-ZDUSSCGKSA-N
XLogP2.75
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol?
The IUPAC name of (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol (CID 165156054) is (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol.
What is the SMILES notation for (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol?
The canonical SMILES for (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol is CCCCOc1cc([C@@H](CO)C2CC2)ccn1.
What is the InChIKey of (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol?
The InChIKey is DYNXIJXTKMUFQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-8-17-14-9-12(6-7-15-14)13(10-16)11-4-5-11/h6-7,9,11,13,16H,2-5,8,10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol?
(2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol has a molecular weight of 235.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-butoxy-4-pyridinyl)-2-cyclopropylethanol is sourced from PubChem (CID 165156054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).