4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline

C14H18ClN — CID 170468344

IUPAC4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
SMILESCC(C)(C)c1ccc(N)c(C#CCCCl)c1
InChIInChI=1S/C14H18ClN/c1-14(2,3)12-7-8-13(16)11(10-12)6-4-5-9-15/h7-8,10H,5,9,16H2,1-3H3
InChIKeyYSGYXZYWGICXBQ-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.55
Rot. Bonds1

About 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline

4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline (PubChem CID 170468344) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
PubChem CID170468344
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
SMILESCC(C)(C)c1ccc(N)c(C#CCCCl)c1
InChIInChI=1S/C14H18ClN/c1-14(2,3)12-7-8-13(16)11(10-12)6-4-5-9-15/h7-8,10H,5,9,16H2,1-3H3
InChIKeyYSGYXZYWGICXBQ-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline?
The IUPAC name of 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline (CID 170468344) is 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline?
The canonical SMILES for 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline is CC(C)(C)c1ccc(N)c(C#CCCCl)c1.
What is the InChIKey of 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline?
The InChIKey is YSGYXZYWGICXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-14(2,3)12-7-8-13(16)11(10-12)6-4-5-9-15/h7-8,10H,5,9,16H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline?
4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline has a molecular weight of 235.76 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline is sourced from PubChem (CID 170468344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).