N-[1-(4-methylphenyl)but-3-ynyl]aniline

C17H17N — CID 132561517

IUPACN-[1-(4-methylphenyl)but-3-ynyl]aniline
SMILESC#CCC(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H17N/c1-3-7-17(15-12-10-14(2)11-13-15)18-16-8-5-4-6-9-16/h1,4-6,8-13,17-18H,7H2,2H3
InChIKeyIXXLXHISUOQJLD-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.17
Rot. Bonds4

About N-[1-(4-methylphenyl)but-3-ynyl]aniline

N-[1-(4-methylphenyl)but-3-ynyl]aniline (PubChem CID 132561517) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)but-3-ynyl]aniline.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)but-3-ynyl]aniline
PubChem CID132561517
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC NameN-[1-(4-methylphenyl)but-3-ynyl]aniline
SMILESC#CCC(Nc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H17N/c1-3-7-17(15-12-10-14(2)11-13-15)18-16-8-5-4-6-9-16/h1,4-6,8-13,17-18H,7H2,2H3
InChIKeyIXXLXHISUOQJLD-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[1-(4-methylphenyl)but-3-ynyl]aniline?
The IUPAC name of N-[1-(4-methylphenyl)but-3-ynyl]aniline (CID 132561517) is N-[1-(4-methylphenyl)but-3-ynyl]aniline.
What is the SMILES notation for N-[1-(4-methylphenyl)but-3-ynyl]aniline?
The canonical SMILES for N-[1-(4-methylphenyl)but-3-ynyl]aniline is C#CCC(Nc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)but-3-ynyl]aniline?
The InChIKey is IXXLXHISUOQJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-3-7-17(15-12-10-14(2)11-13-15)18-16-8-5-4-6-9-16/h1,4-6,8-13,17-18H,7H2,2H3.
What are the key properties of N-[1-(4-methylphenyl)but-3-ynyl]aniline?
N-[1-(4-methylphenyl)but-3-ynyl]aniline has a molecular weight of 235.33 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)but-3-ynyl]aniline is sourced from PubChem (CID 132561517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).