[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol

C17H27ClN2O — CID 81147829

IUPAC[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
SMILESCC(C)(C)NCc1ccc(N2CCCCC2CO)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-11-13-7-8-16(15(18)10-13)20-9-5-4-6-14(20)12-21/h7-8,10,14,19,21H,4-6,9,11-12H2,1-3H3
InChIKeyYVLFYIGLBWFRGT-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.58
Rot. Bonds4

About [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol

[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol (PubChem CID 81147829) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
PubChem CID81147829
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
SMILESCC(C)(C)NCc1ccc(N2CCCCC2CO)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-11-13-7-8-16(15(18)10-13)20-9-5-4-6-14(20)12-21/h7-8,10,14,19,21H,4-6,9,11-12H2,1-3H3
InChIKeyYVLFYIGLBWFRGT-UHFFFAOYSA-N
XLogP3.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol (CID 81147829) is [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol is CC(C)(C)NCc1ccc(N2CCCCC2CO)c(Cl)c1.
What is the InChIKey of [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol?
The InChIKey is YVLFYIGLBWFRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-17(2,3)19-11-13-7-8-16(15(18)10-13)20-9-5-4-6-14(20)12-21/h7-8,10,14,19,21H,4-6,9,11-12H2,1-3H3.
What are the key properties of [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol?
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol has a molecular weight of 310.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol is sourced from PubChem (CID 81147829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).