4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline

C22H25N3 — CID 110449763

IUPAC4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2Cc3c(ccc4ccccc34)C2CN)cc1
InChIInChI=1S/C22H25N3/c1-24(2)18-10-7-16(8-11-18)14-25-15-21-19-6-4-3-5-17(19)9-12-20(21)22(25)13-23/h3-12,22H,13-15,23H2,1-2H3
InChIKeyOCJIJGVNUMSISR-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.92
Rot. Bonds4

About 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline

4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline (PubChem CID 110449763) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline
PubChem CID110449763
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CN2Cc3c(ccc4ccccc34)C2CN)cc1
InChIInChI=1S/C22H25N3/c1-24(2)18-10-7-16(8-11-18)14-25-15-21-19-6-4-3-5-17(19)9-12-20(21)22(25)13-23/h3-12,22H,13-15,23H2,1-2H3
InChIKeyOCJIJGVNUMSISR-UHFFFAOYSA-N
XLogP3.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline (CID 110449763) is 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CN2Cc3c(ccc4ccccc34)C2CN)cc1.
What is the InChIKey of 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline?
The InChIKey is OCJIJGVNUMSISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-24(2)18-10-7-16(8-11-18)14-25-15-21-19-6-4-3-5-17(19)9-12-20(21)22(25)13-23/h3-12,22H,13-15,23H2,1-2H3.
What are the key properties of 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline?
4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline has a molecular weight of 331.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)-1,3-dihydrobenzo[e]isoindol-2-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 110449763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).