1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol

C16H22N2O — CID 81103860

IUPAC1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-16(19)8-11-18(12-9-16)13-15-6-4-14(5-7-15)3-2-10-17/h4-7,19H,8-13,17H2,1H3
InChIKeyVSLNSYVDBYQORS-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.34
Rot. Bonds2

About 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol

1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol (PubChem CID 81103860) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
PubChem CID81103860
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(Cc2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-16(19)8-11-18(12-9-16)13-15-6-4-14(5-7-15)3-2-10-17/h4-7,19H,8-13,17H2,1H3
InChIKeyVSLNSYVDBYQORS-UHFFFAOYSA-N
XLogP1.34
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol (CID 81103860) is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol is CC1(O)CCN(Cc2ccc(C#CCN)cc2)CC1.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
The InChIKey is VSLNSYVDBYQORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(19)8-11-18(12-9-16)13-15-6-4-14(5-7-15)3-2-10-17/h4-7,19H,8-13,17H2,1H3.
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol?
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol has a molecular weight of 258.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 81103860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).