2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol

C12H15NO2 — CID 143974498

IUPAC2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol
SMILESCc1ccc(C#CC(N)(CO)CO)cc1
InChIInChI=1S/C12H15NO2/c1-10-2-4-11(5-3-10)6-7-12(13,8-14)9-15/h2-5,14-15H,8-9,13H2,1H3
InChIKeyPNTQNVJPEFEAFP-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.03
Rot. Bonds2

About 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol

2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol (PubChem CID 143974498) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol
PubChem CID143974498
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol
SMILESCc1ccc(C#CC(N)(CO)CO)cc1
InChIInChI=1S/C12H15NO2/c1-10-2-4-11(5-3-10)6-7-12(13,8-14)9-15/h2-5,14-15H,8-9,13H2,1H3
InChIKeyPNTQNVJPEFEAFP-UHFFFAOYSA-N
XLogP0.03
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385
2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1,5-bis(4-methylphenyl)-3-(2-prop-1-ynylphenyl)penta-1,4-diyn-3-ol
CID 176908101
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2,2-bis(hydroxymethyl)propane-1,3-diol;ethanol;4-methylaniline
CID 175107774
2-(2-phenylethynyl)propane-1,2,3-triol
CID 166174399
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
2-(4-methylphenyl)ethyneselenolate
CID 12921639
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol (CID 143974498) is 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol is Cc1ccc(C#CC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol?
The InChIKey is PNTQNVJPEFEAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10-2-4-11(5-3-10)6-7-12(13,8-14)9-15/h2-5,14-15H,8-9,13H2,1H3.
What are the key properties of 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol?
2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol has a molecular weight of 205.26 g/mol, XLogP of 0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-methylphenyl)ethynyl]propane-1,3-diol is sourced from PubChem (CID 143974498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).