[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol

C11H22ClNO — CID 138563859

IUPAC[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol
SMILESCCCCN1CCC(CO)(CCl)CC1
InChIInChI=1S/C11H22ClNO/c1-2-3-6-13-7-4-11(9-12,10-14)5-8-13/h14H,2-10H2,1H3
InChIKeyCLAJKRJKARIXQQ-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.10
Rot. Bonds5

About [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol

[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol (PubChem CID 138563859) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol
PubChem CID138563859
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol
SMILESCCCCN1CCC(CO)(CCl)CC1
InChIInChI=1S/C11H22ClNO/c1-2-3-6-13-7-4-11(9-12,10-14)5-8-13/h14H,2-10H2,1H3
InChIKeyCLAJKRJKARIXQQ-UHFFFAOYSA-N
XLogP2.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.10
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-butyl-4-(chloromethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol (CID 138563859) is [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol is CCCCN1CCC(CO)(CCl)CC1.
What is the InChIKey of [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol?
The InChIKey is CLAJKRJKARIXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-2-3-6-13-7-4-11(9-12,10-14)5-8-13/h14H,2-10H2,1H3.
What are the key properties of [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol?
[1-butyl-4-(chloromethyl)piperidin-4-yl]methanol has a molecular weight of 219.76 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-(chloromethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 138563859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).