1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol

C12H26N2O2 — CID 107264245

IUPAC1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN[C@@H](C)C1
InChIInChI=1S/C12H26N2O2/c1-3-4-7-16-10-12(15)9-14-6-5-13-11(2)8-14/h11-13,15H,3-10H2,1-2H3/t11-,12?/m0/s1
InChIKeySSVZBARFSIPJJF-PXYINDEMSA-N
MW230.35 g/mol
LogP0.46
Rot. Bonds7

About 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol

1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol (PubChem CID 107264245) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
PubChem CID107264245
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN[C@@H](C)C1
InChIInChI=1S/C12H26N2O2/c1-3-4-7-16-10-12(15)9-14-6-5-13-11(2)8-14/h11-13,15H,3-10H2,1-2H3/t11-,12?/m0/s1
InChIKeySSVZBARFSIPJJF-PXYINDEMSA-N
XLogP0.46
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethoxy-3-(3-methylpiperazin-1-yl)propan-2-ol
CID 63554954
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-[(3R)-3-methylpiperazin-1-yl]butan-2-ol
CID 104975632
1-(3-amino-4-methylpyrrolidin-1-yl)-3-butoxypropan-2-ol
CID 107264251
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-[3-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 107263914
1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
CID 107264166
1-butoxy-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-2-ol
CID 107263942
1-butoxy-3-(3-morpholin-4-ylpyrrolidin-1-yl)propan-2-ol
CID 107263875
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-butoxy-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264161

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol (CID 107264245) is 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol is CCCCOCC(O)CN1CCN[C@@H](C)C1.
What is the InChIKey of 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is SSVZBARFSIPJJF-PXYINDEMSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-3-4-7-16-10-12(15)9-14-6-5-13-11(2)8-14/h11-13,15H,3-10H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol?
1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 230.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 107264245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).