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

C18H30N2O2 — CID 3276444

IUPAC1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN(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
InChIKeyKFZPNMNTHXPFJN-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.29
Rot. Bonds8

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

1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 3276444) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
PubChem CID3276444
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN(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
InChIKeyKFZPNMNTHXPFJN-UHFFFAOYSA-N
XLogP2.29
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-[4-(4-methylphenyl)piperazin-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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol (CID 3276444) is 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol is CCCCOCC(O)CN1CCN(c2ccc(C)cc2)CC1.
What is the InChIKey of 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is KFZPNMNTHXPFJN-UHFFFAOYSA-N. 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.
What are the key properties of 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol?
1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 306.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3276444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).