3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride

C20H27ClN2O2S — CID 120610897

IUPAC3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-20(2,3)25(24)14-15-7-6-9-17(13-15)22-19(23)12-11-16-8-4-5-10-18(16)21;/h4-10,13H,11-12,14,21H2,1-3H3,(H,22,23);1H
InChIKeyWCCQKZQWCBOMNP-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.31
Rot. Bonds6

About 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride (PubChem CID 120610897) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
PubChem CID120610897
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)CCc2ccccc2N)c1.Cl
InChIInChI=1S/C20H26N2O2S.ClH/c1-20(2,3)25(24)14-15-7-6-9-17(13-15)22-19(23)12-11-16-8-4-5-10-18(16)21;/h4-10,13H,11-12,14,21H2,1-3H3,(H,22,23);1H
InChIKeyWCCQKZQWCBOMNP-UHFFFAOYSA-N
XLogP4.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride 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

2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
3-(2-aminophenyl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide;hydrochloride
CID 120609902
N-[3-[3-(2-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795540
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 120613542
3-(2-aminophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 28713886
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
3-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
N-[3-(aminomethyl)phenyl]-3-(2-methylphenyl)propanamide
CID 62365496

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride (CID 120610897) is 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride is CC(C)(C)S(=O)Cc1cccc(NC(=O)CCc2ccccc2N)c1.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride?
The InChIKey is WCCQKZQWCBOMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.ClH/c1-20(2,3)25(24)14-15-7-6-9-17(13-15)22-19(23)12-11-16-8-4-5-10-18(16)21;/h4-10,13H,11-12,14,21H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride has a molecular weight of 394.97 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 120610897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).