2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide

C17H21N3O3S — CID 57258848

IUPAC2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide
SMILESCCC(N)C(=O)NC(Cc1ccccc1[N+](=O)[O-])c1sccc1C
InChIInChI=1S/C17H21N3O3S/c1-3-13(18)17(21)19-14(16-11(2)8-9-24-16)10-12-6-4-5-7-15(12)20(22)23/h4-9,13-14H,3,10,18H2,1-2H3,(H,19,21)
InChIKeyDVZTZDVBAAGYRP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.10
Rot. Bonds7

About 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide

2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide (PubChem CID 57258848) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide
PubChem CID57258848
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide
SMILESCCC(N)C(=O)NC(Cc1ccccc1[N+](=O)[O-])c1sccc1C
InChIInChI=1S/C17H21N3O3S/c1-3-13(18)17(21)19-14(16-11(2)8-9-24-16)10-12-6-4-5-7-15(12)20(22)23/h4-9,13-14H,3,10,18H2,1-2H3,(H,19,21)
InChIKeyDVZTZDVBAAGYRP-UHFFFAOYSA-N
XLogP3.10
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
CID 80644819
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]butanamide;hydrochloride
CID 119297318
2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
1-(2-fluoro-3-methylphenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 81481100
N-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
N-ethyl-1-(furan-2-yl)-2-(2-nitrophenyl)ethanamine
CID 61065322
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
ethyl 2-[bromo(triphenyl)-λ5-phosphanyl]-3-(2-nitrophenyl)propanoate
CID 142403417
1-(2-nitrophenyl)pentan-3-amine
CID 43370528

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide?
The IUPAC name of 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide (CID 57258848) is 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide?
The canonical SMILES for 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide is CCC(N)C(=O)NC(Cc1ccccc1[N+](=O)[O-])c1sccc1C.
What is the InChIKey of 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide?
The InChIKey is DVZTZDVBAAGYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-13(18)17(21)19-14(16-11(2)8-9-24-16)10-12-6-4-5-7-15(12)20(22)23/h4-9,13-14H,3,10,18H2,1-2H3,(H,19,21).
What are the key properties of 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide?
2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide has a molecular weight of 347.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 57258848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).