N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide

C16H18N2OS — CID 78984463

IUPACN-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C16H18N2OS/c1-11(12-6-5-7-13(17)10-12)18-16(19)14-8-3-4-9-15(14)20-2/h3-11H,17H2,1-2H3,(H,18,19)
InChIKeyKGQOXIZPWOWBGY-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.48
Rot. Bonds4

About N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide

N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide (PubChem CID 78984463) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide
PubChem CID78984463
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C16H18N2OS/c1-11(12-6-5-7-13(17)10-12)18-16(19)14-8-3-4-9-15(14)20-2/h3-11H,17H2,1-2H3,(H,18,19)
InChIKeyKGQOXIZPWOWBGY-UHFFFAOYSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-2-iodobenzamide
CID 43297726
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-methylsulfanylbenzamide
CID 94487723
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
N-[1-(3-aminophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 43297640
2-methylsulfanyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 99644786
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylsulfanylbenzamide
CID 92683618
N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
CID 107959305
N-[1-(3-aminophenyl)ethyl]-4-propan-2-ylbenzamide
CID 43297646
2-amino-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 61213095
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide (CID 78984463) is N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC(C)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide?
The InChIKey is KGQOXIZPWOWBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11(12-6-5-7-13(17)10-12)18-16(19)14-8-3-4-9-15(14)20-2/h3-11H,17H2,1-2H3,(H,18,19).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide?
N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide has a molecular weight of 286.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 78984463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).