2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride

C19H25ClN2O2S — CID 119789984

IUPAC2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)Cc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-19(2,3)24(23)13-15-5-4-6-17(11-15)21-18(22)12-14-7-9-16(20)10-8-14;/h4-11H,12-13,20H2,1-3H3,(H,21,22);1H
InChIKeyRXCGCDRBSDOSAR-UHFFFAOYSA-N
MW380.94 g/mol
LogP3.92
Rot. Bonds5

About 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride

2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride (PubChem CID 119789984) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
PubChem CID119789984
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)Cc2ccc(N)cc2)c1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-19(2,3)24(23)13-15-5-4-6-17(11-15)21-18(22)12-14-7-9-16(20)10-8-14;/h4-11H,12-13,20H2,1-3H3,(H,21,22);1H
InChIKeyRXCGCDRBSDOSAR-UHFFFAOYSA-N
XLogP3.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
N-(3-aminophenyl)-2-tert-butylsulfinylacetamide
CID 61304416
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
4-(tert-butylsulfinylmethyl)aniline
CID 61303830
2-[1-[2-[3-(tert-butylsulfinylmethyl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 119135340
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
2-[4-(aminomethyl)phenyl]-N-(3-ethylphenyl)acetamide
CID 63589585
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride (CID 119789984) is 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride is CC(C)(C)S(=O)Cc1cccc(NC(=O)Cc2ccc(N)cc2)c1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride?
The InChIKey is RXCGCDRBSDOSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.ClH/c1-19(2,3)24(23)13-15-5-4-6-17(11-15)21-18(22)12-14-7-9-16(20)10-8-14;/h4-11H,12-13,20H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride has a molecular weight of 380.94 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 119789984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).