(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol

C14H30N2O2 — CID 97311891

IUPAC(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)CN1CCN(CCCCO)CC1
InChIInChI=1S/C14H30N2O2/c1-14(2,3)13(18)12-16-9-7-15(8-10-16)6-4-5-11-17/h13,17-18H,4-12H2,1-3H3/t13-/m0/s1
InChIKeySHBMENSYKBYIHD-ZDUSSCGKSA-N
MW258.41 g/mol
LogP0.78
Rot. Bonds6

About (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol

(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 97311891) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID97311891
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@@H](O)CN1CCN(CCCCO)CC1
InChIInChI=1S/C14H30N2O2/c1-14(2,3)13(18)12-16-9-7-15(8-10-16)6-4-5-11-17/h13,17-18H,4-12H2,1-3H3/t13-/m0/s1
InChIKeySHBMENSYKBYIHD-ZDUSSCGKSA-N
XLogP0.78
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198
4-[4-(2-methylpropyl)piperazin-1-yl]butan-1-ol
CID 62777800
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 95332902
(2R)-1-(4-tert-butylpiperazin-1-yl)-3,3-dimethylbutan-2-ol
CID 146548382
5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
5-[4-(3-amino-2-methylpropyl)piperazin-1-yl]pentan-1-ol
CID 62227302
10-(4-methylpiperazin-1-yl)decan-1-ol;12-(4-methylpiperazin-1-yl)dodecan-1-ol
CID 22218533
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1479938
5-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-ol
CID 110923815
1-(2-hydroxy-3,3-dimethylbutyl)piperidin-4-ol
CID 130501782
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327073
(2R)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327071

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol (CID 97311891) is (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@@H](O)CN1CCN(CCCCO)CC1.
What is the InChIKey of (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is SHBMENSYKBYIHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-14(2,3)13(18)12-16-9-7-15(8-10-16)6-4-5-11-17/h13,17-18H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol?
(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 258.41 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 97311891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).