[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

C15H18BrN2O2+ — CID 8920588

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccco2)cc1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-5-6-12(8-13(10)16)18-15(19)9-17-11(2)14-4-3-7-20-14/h3-8,11,17H,9H2,1-2H3,(H,18,19)/p+1/t11-/m0/s1
InChIKeyYLNMBSYQMYUDNV-NSHDSACASA-O
MW338.23 g/mol
LogP2.61
Rot. Bonds5

About [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8920588) has the molecular formula C15H18BrN2O2+ and a molecular weight of 338.23 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
PubChem CID8920588
Molecular FormulaC15H18BrN2O2+
Molecular Weight338.23 g/mol
Exact Mass337.05
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESCc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccco2)cc1Br
InChIInChI=1S/C15H17BrN2O2/c1-10-5-6-12(8-13(10)16)18-15(19)9-17-11(2)14-4-3-7-20-14/h3-8,11,17H,9H2,1-2H3,(H,18,19)/p+1/t11-/m0/s1
InChIKeyYLNMBSYQMYUDNV-NSHDSACASA-O
XLogP2.61
TPSA58.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8918463
[2-(4-fluoroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917793
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8917798
[2-(3-chloroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917842
[2-(3-fluoroanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919141
[(1R)-1-(furan-2-yl)ethyl]-[2-(3-iodoanilino)-2-oxoethyl]azanium
CID 8919274
[(1R)-1-(furan-2-yl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922088
[2-(4-ethylanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917889
[(1R)-1-(furan-2-yl)ethyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8922277
[2-(4-carbamoylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918378
[(1R)-1-(furan-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 8918132
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919420

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (CID 8920588) is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccco2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is YLNMBSYQMYUDNV-NSHDSACASA-O. The full InChI is InChI=1S/C15H17BrN2O2/c1-10-5-6-12(8-13(10)16)18-15(19)9-17-11(2)14-4-3-7-20-14/h3-8,11,17H,9H2,1-2H3,(H,18,19)/p+1/t11-/m0/s1.
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 338.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8920588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).