3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol

C17H27ClN2O — CID 45216821

IUPAC3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H27ClN2O/c1-17(2,13-21)12-19-16-4-3-9-20(11-16)10-14-5-7-15(18)8-6-14/h5-8,16,19,21H,3-4,9-13H2,1-2H3
InChIKeyLMGDBAGAWIDJBJ-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.91
Rot. Bonds6

About 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol

3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol (PubChem CID 45216821) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol
PubChem CID45216821
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H27ClN2O/c1-17(2,13-21)12-19-16-4-3-9-20(11-16)10-14-5-7-15(18)8-6-14/h5-8,16,19,21H,3-4,9-13H2,1-2H3
InChIKeyLMGDBAGAWIDJBJ-UHFFFAOYSA-N
XLogP2.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol (CID 45216821) is 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNC1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol?
The InChIKey is LMGDBAGAWIDJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-17(2,13-21)12-19-16-4-3-9-20(11-16)10-14-5-7-15(18)8-6-14/h5-8,16,19,21H,3-4,9-13H2,1-2H3.
What are the key properties of 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol?
3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol has a molecular weight of 310.87 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 45216821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).