4-(4-chloro-N-methylanilino)but-2-yn-1-ol

C11H12ClNO — CID 10560364

IUPAC4-(4-chloro-N-methylanilino)but-2-yn-1-ol
SMILESCN(CC#CCO)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-13(8-2-3-9-14)11-6-4-10(12)5-7-11/h4-7,14H,8-9H2,1H3
InChIKeyHSTWPOHGHIRLDR-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.77
Rot. Bonds2

About 4-(4-chloro-N-methylanilino)but-2-yn-1-ol

4-(4-chloro-N-methylanilino)but-2-yn-1-ol (PubChem CID 10560364) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 4-(4-chloro-N-methylanilino)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(4-chloro-N-methylanilino)but-2-yn-1-ol
PubChem CID10560364
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name4-(4-chloro-N-methylanilino)but-2-yn-1-ol
SMILESCN(CC#CCO)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO/c1-13(8-2-3-9-14)11-6-4-10(12)5-7-11/h4-7,14H,8-9H2,1H3
InChIKeyHSTWPOHGHIRLDR-UHFFFAOYSA-N
XLogP1.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylanilino)but-2-yn-1-ol?
The IUPAC name of 4-(4-chloro-N-methylanilino)but-2-yn-1-ol (CID 10560364) is 4-(4-chloro-N-methylanilino)but-2-yn-1-ol.
What is the SMILES notation for 4-(4-chloro-N-methylanilino)but-2-yn-1-ol?
The canonical SMILES for 4-(4-chloro-N-methylanilino)but-2-yn-1-ol is CN(CC#CCO)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloro-N-methylanilino)but-2-yn-1-ol?
The InChIKey is HSTWPOHGHIRLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-13(8-2-3-9-14)11-6-4-10(12)5-7-11/h4-7,14H,8-9H2,1H3.
What are the key properties of 4-(4-chloro-N-methylanilino)but-2-yn-1-ol?
4-(4-chloro-N-methylanilino)but-2-yn-1-ol has a molecular weight of 209.68 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylanilino)but-2-yn-1-ol is sourced from PubChem (CID 10560364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).