4-(2,3,3-trimethyl-1H-inden-2-yl)aniline

C18H21N — CID 67698812

IUPAC4-(2,3,3-trimethyl-1H-inden-2-yl)aniline
SMILESCC1(C)c2ccccc2CC1(C)c1ccc(N)cc1
InChIInChI=1S/C18H21N/c1-17(2)16-7-5-4-6-13(16)12-18(17,3)14-8-10-15(19)11-9-14/h4-11H,12,19H2,1-3H3
InChIKeyZVJONIRYSCWOFQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.06
Rot. Bonds1

About 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline

4-(2,3,3-trimethyl-1H-inden-2-yl)aniline (PubChem CID 67698812) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline.

Molecular Properties

Compound Name4-(2,3,3-trimethyl-1H-inden-2-yl)aniline
PubChem CID67698812
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name4-(2,3,3-trimethyl-1H-inden-2-yl)aniline
SMILESCC1(C)c2ccccc2CC1(C)c1ccc(N)cc1
InChIInChI=1S/C18H21N/c1-17(2)16-7-5-4-6-13(16)12-18(17,3)14-8-10-15(19)11-9-14/h4-11H,12,19H2,1-3H3
InChIKeyZVJONIRYSCWOFQ-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline 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 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline?
The IUPAC name of 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline (CID 67698812) is 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline.
What is the SMILES notation for 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline?
The canonical SMILES for 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline is CC1(C)c2ccccc2CC1(C)c1ccc(N)cc1.
What is the InChIKey of 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline?
The InChIKey is ZVJONIRYSCWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c1-17(2)16-7-5-4-6-13(16)12-18(17,3)14-8-10-15(19)11-9-14/h4-11H,12,19H2,1-3H3.
What are the key properties of 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline?
4-(2,3,3-trimethyl-1H-inden-2-yl)aniline has a molecular weight of 251.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethyl-1H-inden-2-yl)aniline is sourced from PubChem (CID 67698812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).