1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol

C12H24ClNO — CID 112561562

IUPAC1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol
SMILESCC(C)(C)C1CCN(CC(O)CCl)CC1
InChIInChI=1S/C12H24ClNO/c1-12(2,3)10-4-6-14(7-5-10)9-11(15)8-13/h10-11,15H,4-9H2,1-3H3
InChIKeyMWVJUIVJAJRDJY-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.34
Rot. Bonds3

About 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol

1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol (PubChem CID 112561562) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol
PubChem CID112561562
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC Name1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol
SMILESCC(C)(C)C1CCN(CC(O)CCl)CC1
InChIInChI=1S/C12H24ClNO/c1-12(2,3)10-4-6-14(7-5-10)9-11(15)8-13/h10-11,15H,4-9H2,1-3H3
InChIKeyMWVJUIVJAJRDJY-UHFFFAOYSA-N
XLogP2.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol?
The IUPAC name of 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol (CID 112561562) is 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol?
The canonical SMILES for 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol is CC(C)(C)C1CCN(CC(O)CCl)CC1.
What is the InChIKey of 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol?
The InChIKey is MWVJUIVJAJRDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-12(2,3)10-4-6-14(7-5-10)9-11(15)8-13/h10-11,15H,4-9H2,1-3H3.
What are the key properties of 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol?
1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol has a molecular weight of 233.78 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperidin-1-yl)-3-chloropropan-2-ol is sourced from PubChem (CID 112561562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).