(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol

C18H31N2O2+ — CID 7066315

IUPAC(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C18H30N2O2/c1-3-4-13-22-15-18(21)14-19-9-11-20(12-10-19)17-7-5-16(2)6-8-17/h5-8,18,21H,3-4,9-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyKFZPNMNTHXPFJN-SFHVURJKSA-O
MW307.46 g/mol
LogP0.88
Rot. Bonds8

About (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7066315) has the molecular formula C18H31N2O2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7066315
Molecular FormulaC18H31N2O2+
Molecular Weight307.46 g/mol
Exact Mass307.24
IUPAC Name(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1
InChIInChI=1S/C18H30N2O2/c1-3-4-13-22-15-18(21)14-19-9-11-20(12-10-19)17-7-5-16(2)6-8-17/h5-8,18,21H,3-4,9-15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyKFZPNMNTHXPFJN-SFHVURJKSA-O
XLogP0.88
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-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

(2R)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7066313
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
1-carbazol-9-yl-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 3453566
1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 21228537

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7066315) is (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol is CCCCOC[C@@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is KFZPNMNTHXPFJN-SFHVURJKSA-O. The full InChI is InChI=1S/C18H30N2O2/c1-3-4-13-22-15-18(21)14-19-9-11-20(12-10-19)17-7-5-16(2)6-8-17/h5-8,18,21H,3-4,9-15H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 307.46 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7066315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).