2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol

C18H27NO — CID 106229712

IUPAC2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
SMILESC#CC(CCC)NCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H27NO/c1-5-7-17(6-2)19-13-18(20)16-10-8-15(9-11-16)12-14(3)4/h2,8-11,14,17-20H,5,7,12-13H2,1,3-4H3
InChIKeyZARMCXYAQNAHIV-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.31
Rot. Bonds8

About 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol

2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol (PubChem CID 106229712) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
PubChem CID106229712
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
SMILESC#CC(CCC)NCC(O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H27NO/c1-5-7-17(6-2)19-13-18(20)16-10-8-15(9-11-16)12-14(3)4/h2,8-11,14,17-20H,5,7,12-13H2,1,3-4H3
InChIKeyZARMCXYAQNAHIV-UHFFFAOYSA-N
XLogP3.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 106230076
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
CID 60903530
3-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]butan-1-ol
CID 83177309
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
N-(2-methylpropyl)hex-1-yn-3-amine
CID 107234224
(2S)-2-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
CID 79250497
2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
CID 106229852
1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
CID 114161254
1-[4-(2-methylpropyl)phenyl]-2-(pentylamino)ethanol
CID 60896684
1-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]propan-2-ol
CID 60909721
2-[(1-methoxy-3-methylbutan-2-yl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 65048916

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol (CID 106229712) is 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol is C#CC(CCC)NCC(O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol?
The InChIKey is ZARMCXYAQNAHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-7-17(6-2)19-13-18(20)16-10-8-15(9-11-16)12-14(3)4/h2,8-11,14,17-20H,5,7,12-13H2,1,3-4H3.
What are the key properties of 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol?
2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol has a molecular weight of 273.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-1-[4-(2-methylpropyl)phenyl]ethanol is sourced from PubChem (CID 106229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).