(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol

C11H13NO — CID 130654759

IUPAC(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
SMILESC#Cc1ccc([C@](C)(N)CO)cc1
InChIInChI=1S/C11H13NO/c1-3-9-4-6-10(7-5-9)11(2,12)8-13/h1,4-7,13H,8,12H2,2H3/t11-/m1/s1
InChIKeyMWJIZEHDXCPFDN-LLVKDONJSA-N
MW175.23 g/mol
LogP0.83
Rot. Bonds2

About (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol

(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol (PubChem CID 130654759) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
PubChem CID130654759
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
SMILESC#Cc1ccc([C@](C)(N)CO)cc1
InChIInChI=1S/C11H13NO/c1-3-9-4-6-10(7-5-9)11(2,12)8-13/h1,4-7,13H,8,12H2,2H3/t11-/m1/s1
InChIKeyMWJIZEHDXCPFDN-LLVKDONJSA-N
XLogP0.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol 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

1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
2-amino-2-(4-ethylphenyl)propan-1-ol
CID 61054820
(2S)-2-amino-2-[4-(aminomethyl)phenyl]propan-1-ol
CID 130627760
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
CID 44587276
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol
CID 131165624
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-(2,5-dimethylhexan-2-yl)-4-ethynylbenzene
CID 14989668
4-[(2R)-2-aminobutan-2-yl]phenol
CID 130649235
1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene
CID 57056733
2-amino-2-(3-amino-4-bromophenyl)propan-1-ol
CID 130041605
2-(4-ethynylphenoxy)-2-methylpropane-1-thiol
CID 57006256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol?
The IUPAC name of (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol (CID 130654759) is (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol is C#Cc1ccc([C@](C)(N)CO)cc1.
What is the InChIKey of (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol?
The InChIKey is MWJIZEHDXCPFDN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-9-4-6-10(7-5-9)11(2,12)8-13/h1,4-7,13H,8,12H2,2H3/t11-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol?
(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol has a molecular weight of 175.23 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol is sourced from PubChem (CID 130654759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).