1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol

C15H21NO — CID 60903530

IUPAC1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
SMILESC#CCNCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C15H21NO/c1-4-9-16-11-15(17)14-7-5-13(6-8-14)10-12(2)3/h1,5-8,12,15-17H,9-11H2,2-3H3
InChIKeyMBQQLFGOYHDYBQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.14
Rot. Bonds6

About 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol

1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol (PubChem CID 60903530) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
PubChem CID60903530
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
SMILESC#CCNCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C15H21NO/c1-4-9-16-11-15(17)14-7-5-13(6-8-14)10-12(2)3/h1,5-8,12,15-17H,9-11H2,2-3H3
InChIKeyMBQQLFGOYHDYBQ-UHFFFAOYSA-N
XLogP2.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]propan-2-ol
CID 60909721
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
1-(4-chlorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60724752
1-phenyl-2-(prop-2-ynylamino)ethanol
CID 4724225
1-[4-(2-methylpropyl)phenyl]-2-(2,3,3-trimethylbutylamino)ethanol
CID 83142065
1-(4-methoxyphenyl)-2-(prop-2-ynylamino)ethanol
CID 60903384
4-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
CID 66091850
5-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]pentan-2-ol
CID 106130457
1-[4-(2-methylpropyl)phenyl]-2-(pentylamino)ethanol
CID 60896684
2-(3-methylbut-2-enylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106188249
2-(2-methoxyethylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 60904141
2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 106229712

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol (CID 60903530) is 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol is C#CCNCC(O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol?
The InChIKey is MBQQLFGOYHDYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-9-16-11-15(17)14-7-5-13(6-8-14)10-12(2)3/h1,5-8,12,15-17H,9-11H2,2-3H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol?
1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol has a molecular weight of 231.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol is sourced from PubChem (CID 60903530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).