4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid

C16H17NO2S — CID 118861554

IUPAC4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid
SMILESO=S(O)c1ccc(CNC2CCc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S/c18-20(19)14-8-5-12(6-9-14)11-17-16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16-17H,7,10-11H2,(H,18,19)
InChIKeySEDJKXKYYVRNJZ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.04
Rot. Bonds4

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

4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid (PubChem CID 118861554) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid
PubChem CID118861554
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid
SMILESO=S(O)c1ccc(CNC2CCc3ccccc32)cc1
InChIInChI=1S/C16H17NO2S/c18-20(19)14-8-5-12(6-9-14)11-17-16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16-17H,7,10-11H2,(H,18,19)
InChIKeySEDJKXKYYVRNJZ-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-iodophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 65477774
N-[(3-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 83235273
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid
CID 58691871
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744
3-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzonitrile
CID 43181888
N-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 62537600
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-N-[2-(4-phenoxyphenyl)ethyl]benzamide
CID 69291728
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181872

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid?
The IUPAC name of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid (CID 118861554) is 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid.
What is the SMILES notation for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid?
The canonical SMILES for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid is O=S(O)c1ccc(CNC2CCc3ccccc32)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid?
The InChIKey is SEDJKXKYYVRNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-20(19)14-8-5-12(6-9-14)11-17-16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16-17H,7,10-11H2,(H,18,19).
What are the key properties of 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid?
4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid has a molecular weight of 287.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1H-inden-1-ylamino)methyl]benzenesulfinic acid is sourced from PubChem (CID 118861554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).