(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol

C14H28N2O3 — CID 51623842

IUPAC(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol
SMILESC=CC(C)(C)OC[C@@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C14H28N2O3/c1-4-14(2,3)19-12-13(18)11-16-7-5-15(6-8-16)9-10-17/h4,13,17-18H,1,5-12H2,2-3H3/t13-/m0/s1
InChIKeyOJKGRVZCBHVJJK-ZDUSSCGKSA-N
MW272.39 g/mol
LogP-0.06
Rot. Bonds8

About (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol

(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol (PubChem CID 51623842) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol
PubChem CID51623842
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol
SMILESC=CC(C)(C)OC[C@@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C14H28N2O3/c1-4-14(2,3)19-12-13(18)11-16-7-5-15(6-8-16)9-10-17/h4,13,17-18H,1,5-12H2,2-3H3/t13-/m0/s1
InChIKeyOJKGRVZCBHVJJK-ZDUSSCGKSA-N
XLogP-0.06
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol (CID 51623842) is (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol is C=CC(C)(C)OC[C@@H](O)CN1CCN(CCO)CC1.
What is the InChIKey of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol?
The InChIKey is OJKGRVZCBHVJJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-14(2,3)19-12-13(18)11-16-7-5-15(6-8-16)9-10-17/h4,13,17-18H,1,5-12H2,2-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol?
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol has a molecular weight of 272.39 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol is sourced from PubChem (CID 51623842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).