4-(3-methylbut-1-ynyl)aniline

C11H13N — CID 20771929

IUPAC4-(3-methylbut-1-ynyl)aniline
SMILESCC(C)C#Cc1ccc(N)cc1
InChIInChI=1S/C11H13N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,12H2,1-2H3
InChIKeyNOZPUTMNLIZWHV-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.28
Rot. Bonds

About 4-(3-methylbut-1-ynyl)aniline

4-(3-methylbut-1-ynyl)aniline (PubChem CID 20771929) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 4-(3-methylbut-1-ynyl)aniline.

Molecular Properties

Compound Name4-(3-methylbut-1-ynyl)aniline
PubChem CID20771929
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name4-(3-methylbut-1-ynyl)aniline
SMILESCC(C)C#Cc1ccc(N)cc1
InChIInChI=1S/C11H13N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,12H2,1-2H3
InChIKeyNOZPUTMNLIZWHV-UHFFFAOYSA-N
XLogP2.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.28
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 4-(3-methylbut-1-ynyl)aniline?
The IUPAC name of 4-(3-methylbut-1-ynyl)aniline (CID 20771929) is 4-(3-methylbut-1-ynyl)aniline.
What is the SMILES notation for 4-(3-methylbut-1-ynyl)aniline?
The canonical SMILES for 4-(3-methylbut-1-ynyl)aniline is CC(C)C#Cc1ccc(N)cc1.
What is the InChIKey of 4-(3-methylbut-1-ynyl)aniline?
The InChIKey is NOZPUTMNLIZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9H,12H2,1-2H3.
What are the key properties of 4-(3-methylbut-1-ynyl)aniline?
4-(3-methylbut-1-ynyl)aniline has a molecular weight of 159.23 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-1-ynyl)aniline is sourced from PubChem (CID 20771929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).