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

C11H16N3+ — CID 144768561

IUPACiminoazanium;4-(3-methylbut-1-ynyl)aniline
SMILESCC(C)C#Cc1ccc(N)cc1.[H]N=[NH2+]
InChIInChI=1S/C11H13N.H2N2/c1-9(2)3-4-10-5-7-11(12)8-6-10;1-2/h5-9H,12H2,1-2H3;1-2H/p+1
InChIKeyJRHIOIWMTTZXKY-UHFFFAOYSA-O
MW190.27 g/mol
LogP1.05
Rot. Bonds

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

iminoazanium;4-(3-methylbut-1-ynyl)aniline (PubChem CID 144768561) has the molecular formula C11H16N3+ and a molecular weight of 190.27 g/mol. Its IUPAC name is iminoazanium;4-(3-methylbut-1-ynyl)aniline.

Molecular Properties

Compound Nameiminoazanium;4-(3-methylbut-1-ynyl)aniline
PubChem CID144768561
Molecular FormulaC11H16N3+
Molecular Weight190.27 g/mol
Exact Mass190.13
IUPAC Nameiminoazanium;4-(3-methylbut-1-ynyl)aniline
SMILESCC(C)C#Cc1ccc(N)cc1.[H]N=[NH2+]
InChIInChI=1S/C11H13N.H2N2/c1-9(2)3-4-10-5-7-11(12)8-6-10;1-2/h5-9H,12H2,1-2H3;1-2H/p+1
InChIKeyJRHIOIWMTTZXKY-UHFFFAOYSA-O
XLogP1.05
TPSA75.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iminoazanium;4-(3-methylbut-1-ynyl)aniline?
The IUPAC name of iminoazanium;4-(3-methylbut-1-ynyl)aniline (CID 144768561) is iminoazanium;4-(3-methylbut-1-ynyl)aniline.
What is the SMILES notation for iminoazanium;4-(3-methylbut-1-ynyl)aniline?
The canonical SMILES for iminoazanium;4-(3-methylbut-1-ynyl)aniline is CC(C)C#Cc1ccc(N)cc1.[H]N=[NH2+].
What is the InChIKey of iminoazanium;4-(3-methylbut-1-ynyl)aniline?
The InChIKey is JRHIOIWMTTZXKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N.H2N2/c1-9(2)3-4-10-5-7-11(12)8-6-10;1-2/h5-9H,12H2,1-2H3;1-2H/p+1.
What are the key properties of iminoazanium;4-(3-methylbut-1-ynyl)aniline?
iminoazanium;4-(3-methylbut-1-ynyl)aniline has a molecular weight of 190.27 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iminoazanium;4-(3-methylbut-1-ynyl)aniline is sourced from PubChem (CID 144768561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).