3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde

C17H18N2O — CID 123246002

IUPAC3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde
SMILESNc1cc(C=O)ccc1CNC1Cc2ccccc2C1
InChIInChI=1S/C17H18N2O/c18-17-7-12(11-20)5-6-15(17)10-19-16-8-13-3-1-2-4-14(13)9-16/h1-7,11,16,19H,8-10,18H2
InChIKeyDGUXUZHKDZNFLZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.34
Rot. Bonds4

About 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde

3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde (PubChem CID 123246002) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde.

Molecular Properties

Compound Name3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde
PubChem CID123246002
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde
SMILESNc1cc(C=O)ccc1CNC1Cc2ccccc2C1
InChIInChI=1S/C17H18N2O/c18-17-7-12(11-20)5-6-15(17)10-19-16-8-13-3-1-2-4-14(13)9-16/h1-7,11,16,19H,8-10,18H2
InChIKeyDGUXUZHKDZNFLZ-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde 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-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde?
The IUPAC name of 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde (CID 123246002) is 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde.
What is the SMILES notation for 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde?
The canonical SMILES for 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde is Nc1cc(C=O)ccc1CNC1Cc2ccccc2C1.
What is the InChIKey of 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde?
The InChIKey is DGUXUZHKDZNFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-17-7-12(11-20)5-6-15(17)10-19-16-8-13-3-1-2-4-14(13)9-16/h1-7,11,16,19H,8-10,18H2.
What are the key properties of 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde?
3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde has a molecular weight of 266.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzaldehyde is sourced from PubChem (CID 123246002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).