N-but-3-ynyl-2-phenoxyaniline

C16H15NO — CID 63657464

IUPACN-but-3-ynyl-2-phenoxyaniline
SMILESC#CCCNc1ccccc1Oc1ccccc1
InChIInChI=1S/C16H15NO/c1-2-3-13-17-15-11-7-8-12-16(15)18-14-9-5-4-6-10-14/h1,4-12,17H,3,13H2
InChIKeyLYJZULZBKOWCNO-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.91
Rot. Bonds5

About N-but-3-ynyl-2-phenoxyaniline

N-but-3-ynyl-2-phenoxyaniline (PubChem CID 63657464) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is N-but-3-ynyl-2-phenoxyaniline.

Molecular Properties

Compound NameN-but-3-ynyl-2-phenoxyaniline
PubChem CID63657464
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC NameN-but-3-ynyl-2-phenoxyaniline
SMILESC#CCCNc1ccccc1Oc1ccccc1
InChIInChI=1S/C16H15NO/c1-2-3-13-17-15-11-7-8-12-16(15)18-14-9-5-4-6-10-14/h1,4-12,17H,3,13H2
InChIKeyLYJZULZBKOWCNO-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-2-phenoxyaniline 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

N-(3-methoxypropyl)-2-phenoxyaniline
CID 54935925
N-but-2-ynyl-2-phenoxyaniline
CID 62309532
N-[2-(2-phenoxyanilino)ethyl]acetamide
CID 103604146
2-phenoxy-N-(2-thiophen-2-ylethyl)aniline
CID 63776386
2-[(2-phenoxyanilino)methyl]phenol
CID 43823583
3-(2-phenoxyanilino)-N-propylpropanamide
CID 109011455
N-methyl-2-phenoxyaniline
CID 22961955
2-[methyl(prop-2-ynyl)amino]-N-(2-phenoxyphenyl)acetamide
CID 91652977
(2-phenoxyphenyl)cyanamide
CID 62482258
N-(2-methoxyethyl)-3-(2-phenoxyanilino)propanamide
CID 109015125
N,N-bis(2-cyanoethyl)-2-(2-phenoxyanilino)acetamide
CID 78822833
2-(2-chloroanilino)-N-(2-phenoxyphenyl)acetamide
CID 9098717

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-phenoxyaniline?
The IUPAC name of N-but-3-ynyl-2-phenoxyaniline (CID 63657464) is N-but-3-ynyl-2-phenoxyaniline.
What is the SMILES notation for N-but-3-ynyl-2-phenoxyaniline?
The canonical SMILES for N-but-3-ynyl-2-phenoxyaniline is C#CCCNc1ccccc1Oc1ccccc1.
What is the InChIKey of N-but-3-ynyl-2-phenoxyaniline?
The InChIKey is LYJZULZBKOWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-2-3-13-17-15-11-7-8-12-16(15)18-14-9-5-4-6-10-14/h1,4-12,17H,3,13H2.
What are the key properties of N-but-3-ynyl-2-phenoxyaniline?
N-but-3-ynyl-2-phenoxyaniline has a molecular weight of 237.30 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-phenoxyaniline is sourced from PubChem (CID 63657464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).