2-(3,3-dimethylpent-1-ynyl)-5-methylaniline

C14H19N — CID 156821738

IUPAC2-(3,3-dimethylpent-1-ynyl)-5-methylaniline
SMILESCCC(C)(C)C#Cc1ccc(C)cc1N
InChIInChI=1S/C14H19N/c1-5-14(3,4)9-8-12-7-6-11(2)10-13(12)15/h6-7,10H,5,15H2,1-4H3
InChIKeyIXJMDUUUIFSPQW-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.36
Rot. Bonds1

About 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline

2-(3,3-dimethylpent-1-ynyl)-5-methylaniline (PubChem CID 156821738) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline.

Molecular Properties

Compound Name2-(3,3-dimethylpent-1-ynyl)-5-methylaniline
PubChem CID156821738
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-(3,3-dimethylpent-1-ynyl)-5-methylaniline
SMILESCCC(C)(C)C#Cc1ccc(C)cc1N
InChIInChI=1S/C14H19N/c1-5-14(3,4)9-8-12-7-6-11(2)10-13(12)15/h6-7,10H,5,15H2,1-4H3
InChIKeyIXJMDUUUIFSPQW-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline?
The IUPAC name of 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline (CID 156821738) is 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline.
What is the SMILES notation for 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline?
The canonical SMILES for 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline is CCC(C)(C)C#Cc1ccc(C)cc1N.
What is the InChIKey of 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline?
The InChIKey is IXJMDUUUIFSPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-5-14(3,4)9-8-12-7-6-11(2)10-13(12)15/h6-7,10H,5,15H2,1-4H3.
What are the key properties of 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline?
2-(3,3-dimethylpent-1-ynyl)-5-methylaniline has a molecular weight of 201.31 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpent-1-ynyl)-5-methylaniline is sourced from PubChem (CID 156821738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).