2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride

C22H20ClNO — CID 16736130

IUPAC2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride
SMILESCl.NCC(C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO.ClH/c23-17-20(12-11-18-7-3-1-4-8-18)19-13-15-22(16-14-19)24-21-9-5-2-6-10-21;/h1-10,13-16,20H,17,23H2;1H
InChIKeySMOHEJYMYJPXNW-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.99
Rot. Bonds4

About 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride

2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride (PubChem CID 16736130) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride
PubChem CID16736130
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride
SMILESCl.NCC(C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19NO.ClH/c23-17-20(12-11-18-7-3-1-4-8-18)19-13-15-22(16-14-19)24-21-9-5-2-6-10-21;/h1-10,13-16,20H,17,23H2;1H
InChIKeySMOHEJYMYJPXNW-UHFFFAOYSA-N
XLogP4.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride?
The IUPAC name of 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride (CID 16736130) is 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride.
What is the SMILES notation for 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride?
The canonical SMILES for 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride is Cl.NCC(C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride?
The InChIKey is SMOHEJYMYJPXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO.ClH/c23-17-20(12-11-18-7-3-1-4-8-18)19-13-15-22(16-14-19)24-21-9-5-2-6-10-21;/h1-10,13-16,20H,17,23H2;1H.
What are the key properties of 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride?
2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-4-phenylbut-3-yn-1-amine;hydrochloride is sourced from PubChem (CID 16736130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).