4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol

C12H26N2O2 — CID 100842695

IUPAC4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol
SMILESC[C@H](O)CN1CCN(CCCCO)C[C@@H]1C
InChIInChI=1S/C12H26N2O2/c1-11-9-13(5-3-4-8-15)6-7-14(11)10-12(2)16/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHQFPYAPWJSAOTF-RYUDHWBXSA-N
MW230.35 g/mol
LogP0.15
Rot. Bonds6

About 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol

4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol (PubChem CID 100842695) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol
PubChem CID100842695
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol
SMILESC[C@H](O)CN1CCN(CCCCO)C[C@@H]1C
InChIInChI=1S/C12H26N2O2/c1-11-9-13(5-3-4-8-15)6-7-14(11)10-12(2)16/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHQFPYAPWJSAOTF-RYUDHWBXSA-N
XLogP0.15
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.15
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

(2S)-1-[(3R)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124776706
2-[(3R)-3-methyl-4-(2-methylpropyl)piperazin-1-yl]ethanol
CID 166175492
N-ethyl-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propanamide
CID 124742766
(2R)-1-[(2S)-2-methyl-4-(2-methylprop-2-enyl)piperazin-1-yl]propan-2-ol
CID 95610920
5-(3,4-dimethylpiperazin-1-yl)pentan-1-ol
CID 63633957
(2R)-1-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]propan-2-ol
CID 95610921
(2S)-1-[(2R)-2-methyl-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazin-1-yl]propan-2-ol
CID 124840080
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3R)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124826594
(2R)-1-[(2S,5R)-4-[(2S)-2-hydroxypropyl]-2,5-dimethylpiperazin-1-yl]propan-2-ol
CID 124524922
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173
2-[(2S)-2-methyl-4-(3-piperidin-1-ylpropyl)piperazin-1-yl]ethanol
CID 99827529

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol?
The IUPAC name of 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol (CID 100842695) is 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol?
The canonical SMILES for 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol is C[C@H](O)CN1CCN(CCCCO)C[C@@H]1C.
What is the InChIKey of 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol?
The InChIKey is HQFPYAPWJSAOTF-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-11-9-13(5-3-4-8-15)6-7-14(11)10-12(2)16/h11-12,15-16H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol?
4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol has a molecular weight of 230.35 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]butan-1-ol is sourced from PubChem (CID 100842695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).