3-amino-4-(4-chlorobut-1-ynyl)phenol

C10H10ClNO — CID 170467549

IUPAC3-amino-4-(4-chlorobut-1-ynyl)phenol
SMILESNc1cc(O)ccc1C#CCCCl
InChIInChI=1S/C10H10ClNO/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7,13H,2,6,12H2
InChIKeyBWDWYZNXEIXORI-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.95
Rot. Bonds1

About 3-amino-4-(4-chlorobut-1-ynyl)phenol

3-amino-4-(4-chlorobut-1-ynyl)phenol (PubChem CID 170467549) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-amino-4-(4-chlorobut-1-ynyl)phenol.

Molecular Properties

Compound Name3-amino-4-(4-chlorobut-1-ynyl)phenol
PubChem CID170467549
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-amino-4-(4-chlorobut-1-ynyl)phenol
SMILESNc1cc(O)ccc1C#CCCCl
InChIInChI=1S/C10H10ClNO/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7,13H,2,6,12H2
InChIKeyBWDWYZNXEIXORI-UHFFFAOYSA-N
XLogP1.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorobut-1-ynyl)phenol?
The IUPAC name of 3-amino-4-(4-chlorobut-1-ynyl)phenol (CID 170467549) is 3-amino-4-(4-chlorobut-1-ynyl)phenol.
What is the SMILES notation for 3-amino-4-(4-chlorobut-1-ynyl)phenol?
The canonical SMILES for 3-amino-4-(4-chlorobut-1-ynyl)phenol is Nc1cc(O)ccc1C#CCCCl.
What is the InChIKey of 3-amino-4-(4-chlorobut-1-ynyl)phenol?
The InChIKey is BWDWYZNXEIXORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c11-6-2-1-3-8-4-5-9(13)7-10(8)12/h4-5,7,13H,2,6,12H2.
What are the key properties of 3-amino-4-(4-chlorobut-1-ynyl)phenol?
3-amino-4-(4-chlorobut-1-ynyl)phenol has a molecular weight of 195.65 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorobut-1-ynyl)phenol is sourced from PubChem (CID 170467549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).