N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide

C20H26N2OS — CID 119548621

IUPACN-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C20H26N2OS/c1-15(2)19(24-14-17-6-4-3-5-7-17)20(23)22-13-12-16-8-10-18(21)11-9-16/h3-11,15,19H,12-14,21H2,1-2H3,(H,22,23)
InChIKeyLPHXAOXXZNOKCQ-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.89
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide

N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide (PubChem CID 119548621) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
PubChem CID119548621
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
SMILESCC(C)C(SCc1ccccc1)C(=O)NCCc1ccc(N)cc1
InChIInChI=1S/C20H26N2OS/c1-15(2)19(24-14-17-6-4-3-5-7-17)20(23)22-13-12-16-8-10-18(21)11-9-16/h3-11,15,19H,12-14,21H2,1-2H3,(H,22,23)
InChIKeyLPHXAOXXZNOKCQ-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.89
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

N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119497245
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
CID 119447080
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
N-(6-amino-3-pyridinyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119515772
N-[2-(4-aminophenyl)ethyl]-2-methylpentanamide
CID 61218501
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 134040205
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
(2S)-2-amino-3,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
CID 119670070

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide (CID 119548621) is N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide is CC(C)C(SCc1ccccc1)C(=O)NCCc1ccc(N)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide?
The InChIKey is LPHXAOXXZNOKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-15(2)19(24-14-17-6-4-3-5-7-17)20(23)22-13-12-16-8-10-18(21)11-9-16/h3-11,15,19H,12-14,21H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide?
N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide has a molecular weight of 342.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide is sourced from PubChem (CID 119548621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).