3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C15H19NO2 — CID 54994778

IUPAC3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C15H19NO2/c17-10-1-2-13-3-5-14(6-4-13)12-16(9-11-18)15-7-8-15/h3-6,15,17-18H,7-12H2
InChIKeyQFUNMXJYYJPTIE-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.99
Rot. Bonds5

About 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54994778) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID54994778
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C15H19NO2/c17-10-1-2-13-3-5-14(6-4-13)12-16(9-11-18)15-7-8-15/h3-6,15,17-18H,7-12H2
InChIKeyQFUNMXJYYJPTIE-UHFFFAOYSA-N
XLogP0.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
CID 102869751
3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 64521221
3-[3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 102869818
4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102809822
2-[cyclobutyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 102676667
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
CID 54995340
2-[[4-(aminomethyl)phenyl]methyl-cyclohexylamino]ethanol
CID 54993281
2-[cyclohexyl-[(4-iodophenyl)methyl]amino]ethanol
CID 65478154
2-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]acetohydrazide
CID 105351935
3-[4-[2-[cyclopropyl(cyclopropylmethyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 64520625
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide
CID 54995345
3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 56875011

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 54994778) is 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CN(CCO)C2CC2)cc1.
What is the InChIKey of 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is QFUNMXJYYJPTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c17-10-1-2-13-3-5-14(6-4-13)12-16(9-11-18)15-7-8-15/h3-6,15,17-18H,7-12H2.
What are the key properties of 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 245.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54994778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).