3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol

C17H23NO2 — CID 102869751

IUPAC3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
SMILESOCC#Cc1ccc(CN(CCCO)C2CCC2)cc1
InChIInChI=1S/C17H23NO2/c19-12-2-4-15-7-9-16(10-8-15)14-18(11-3-13-20)17-5-1-6-17/h7-10,17,19-20H,1,3,5-6,11-14H2
InChIKeyQHVLGPCHLOGHSK-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.77
Rot. Bonds6

About 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol

3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol (PubChem CID 102869751) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
PubChem CID102869751
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
SMILESOCC#Cc1ccc(CN(CCCO)C2CCC2)cc1
InChIInChI=1S/C17H23NO2/c19-12-2-4-15-7-9-16(10-8-15)14-18(11-3-13-20)17-5-1-6-17/h7-10,17,19-20H,1,3,5-6,11-14H2
InChIKeyQHVLGPCHLOGHSK-UHFFFAOYSA-N
XLogP1.77
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.77
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 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol (CID 102869751) is 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol is OCC#Cc1ccc(CN(CCCO)C2CCC2)cc1.
What is the InChIKey of 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol?
The InChIKey is QHVLGPCHLOGHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-12-2-4-15-7-9-16(10-8-15)14-18(11-3-13-20)17-5-1-6-17/h7-10,17,19-20H,1,3,5-6,11-14H2.
What are the key properties of 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol?
3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol has a molecular weight of 273.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol is sourced from PubChem (CID 102869751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).