(2S)-4-(3-aminophenyl)but-3-yn-2-ol

C10H11NO — CID 129391691

IUPAC(2S)-4-(3-aminophenyl)but-3-yn-2-ol
SMILESC[C@H](O)C#Cc1cccc(N)c1
InChIInChI=1S/C10H11NO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8,12H,11H2,1H3/t8-/m0/s1
InChIKeySJARUBGWLJHALB-QMMMGPOBSA-N
MW161.20 g/mol
LogP1.00
Rot. Bonds

About (2S)-4-(3-aminophenyl)but-3-yn-2-ol

(2S)-4-(3-aminophenyl)but-3-yn-2-ol (PubChem CID 129391691) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (2S)-4-(3-aminophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-4-(3-aminophenyl)but-3-yn-2-ol
PubChem CID129391691
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(2S)-4-(3-aminophenyl)but-3-yn-2-ol
SMILESC[C@H](O)C#Cc1cccc(N)c1
InChIInChI=1S/C10H11NO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8,12H,11H2,1H3/t8-/m0/s1
InChIKeySJARUBGWLJHALB-QMMMGPOBSA-N
XLogP1.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(3-fluorophenyl)but-3-yn-2-ol
CID 173336751
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
4-pyridin-3-ylbut-3-yn-2-ol
CID 11147806
3-[2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)ethynyl]aniline
CID 114244172
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
(4R,5R)-5-[3-(3-aminophenyl)-1-hydroxyprop-2-ynyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 66708727
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-aminophenyl)but-3-yn-2-ol?
The IUPAC name of (2S)-4-(3-aminophenyl)but-3-yn-2-ol (CID 129391691) is (2S)-4-(3-aminophenyl)but-3-yn-2-ol.
What is the SMILES notation for (2S)-4-(3-aminophenyl)but-3-yn-2-ol?
The canonical SMILES for (2S)-4-(3-aminophenyl)but-3-yn-2-ol is C[C@H](O)C#Cc1cccc(N)c1.
What is the InChIKey of (2S)-4-(3-aminophenyl)but-3-yn-2-ol?
The InChIKey is SJARUBGWLJHALB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7-8,12H,11H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-(3-aminophenyl)but-3-yn-2-ol?
(2S)-4-(3-aminophenyl)but-3-yn-2-ol has a molecular weight of 161.20 g/mol, XLogP of 1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-aminophenyl)but-3-yn-2-ol is sourced from PubChem (CID 129391691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).