3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline

C23H28N2 — CID 91597433

IUPAC3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline
SMILESCCCC/N=C/c1cc(N(C)C)ccc1C1C(C)=Cc2ccccc21
InChIInChI=1S/C23H28N2/c1-5-6-13-24-16-19-15-20(25(3)4)11-12-22(19)23-17(2)14-18-9-7-8-10-21(18)23/h7-12,14-16,23H,5-6,13H2,1-4H3/b24-16+
InChIKeyKNBNOLPWEQNHRT-LFVJCYFKSA-N
MW332.49 g/mol
LogP5.52
Rot. Bonds6

About 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline

3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline (PubChem CID 91597433) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline.

Molecular Properties

Compound Name3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline
PubChem CID91597433
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline
SMILESCCCC/N=C/c1cc(N(C)C)ccc1C1C(C)=Cc2ccccc21
InChIInChI=1S/C23H28N2/c1-5-6-13-24-16-19-15-20(25(3)4)11-12-22(19)23-17(2)14-18-9-7-8-10-21(18)23/h7-12,14-16,23H,5-6,13H2,1-4H3/b24-16+
InChIKeyKNBNOLPWEQNHRT-LFVJCYFKSA-N
XLogP5.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline?
The IUPAC name of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline (CID 91597433) is 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline.
What is the SMILES notation for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline?
The canonical SMILES for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline is CCCC/N=C/c1cc(N(C)C)ccc1C1C(C)=Cc2ccccc21.
What is the InChIKey of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline?
The InChIKey is KNBNOLPWEQNHRT-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H28N2/c1-5-6-13-24-16-19-15-20(25(3)4)11-12-22(19)23-17(2)14-18-9-7-8-10-21(18)23/h7-12,14-16,23H,5-6,13H2,1-4H3/b24-16+.
What are the key properties of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline?
3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline has a molecular weight of 332.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methyl-1H-inden-1-yl)aniline is sourced from PubChem (CID 91597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).