4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol

C11H12ClNO — CID 130019487

IUPAC4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClNO/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,13H2,1-2H3
InChIKeyYEXCDKPUVBKWRH-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.04
Rot. Bonds

About 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol

4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol (PubChem CID 130019487) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
PubChem CID130019487
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClNO/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,13H2,1-2H3
InChIKeyYEXCDKPUVBKWRH-UHFFFAOYSA-N
XLogP2.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.04
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'}

Analyze 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-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

4-(2,5-dichlorophenyl)-2-methylbut-3-yn-2-ol
CID 23006409
2-[2-(2-amino-5-bromophenyl)ethynyl]-4-chloroaniline
CID 141453878
4-(4-chlorophenyl)-2-methylbut-3-yn-2-ol
CID 11735713
4-(2,5-difluorophenyl)-2-methylbut-3-yn-2-ol
CID 23006406
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
4-(5-chloro-2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63996865
2-(2-amino-5-chlorophenyl)-4-cyclopropylbut-3-yn-2-ol
CID 58211775
4-chloro-1-(3-chloro-3-methylbut-1-ynyl)-2-methylbenzene
CID 130055932
methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate
CID 68676026
(2S)-2-amino-2-(2-amino-5-chlorophenyl)propan-1-ol
CID 130690062
4-chloro-2-(1,1-difluoroethyl)aniline
CID 123877907
2-amino-5-chloro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65103861

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol (CID 130019487) is 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc(Cl)ccc1N.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is YEXCDKPUVBKWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(2,14)6-5-8-7-9(12)3-4-10(8)13/h3-4,7,14H,13H2,1-2H3.
What are the key properties of 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol?
4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 209.68 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 130019487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).