3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine

C14H19N2+ — CID 123934602

IUPAC3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine
SMILESCC1=[N+]=C2C=C(C(C)=C(C)N)CCC2=C1C
InChIInChI=1S/C14H18N2/c1-8(10(3)15)12-5-6-13-9(2)11(4)16-14(13)7-12/h7,15H,5-6H2,1-4H3/p+1
InChIKeyKRZMUUAFWVJZHS-UHFFFAOYSA-O
MW215.32 g/mol
LogP2.26
Rot. Bonds1

About 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine

3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine (PubChem CID 123934602) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine.

Molecular Properties

Compound Name3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine
PubChem CID123934602
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine
SMILESCC1=[N+]=C2C=C(C(C)=C(C)N)CCC2=C1C
InChIInChI=1S/C14H18N2/c1-8(10(3)15)12-5-6-13-9(2)11(4)16-14(13)7-12/h7,15H,5-6H2,1-4H3/p+1
InChIKeyKRZMUUAFWVJZHS-UHFFFAOYSA-O
XLogP2.26
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine?
The IUPAC name of 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine (CID 123934602) is 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine.
What is the SMILES notation for 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine?
The canonical SMILES for 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine is CC1=[N+]=C2C=C(C(C)=C(C)N)CCC2=C1C.
What is the InChIKey of 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine?
The InChIKey is KRZMUUAFWVJZHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2/c1-8(10(3)15)12-5-6-13-9(2)11(4)16-14(13)7-12/h7,15H,5-6H2,1-4H3/p+1.
What are the key properties of 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine?
3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine has a molecular weight of 215.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-4,5-dihydroindol-1-ium-6-yl)but-2-en-2-amine is sourced from PubChem (CID 123934602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).