1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone

C14H15BrN2OS — CID 106037639

IUPAC1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCc2ccc(Br)s2)cc1N
InChIInChI=1S/C14H15BrN2OS/c1-9(18)12-4-2-10(8-13(12)16)17-7-6-11-3-5-14(15)19-11/h2-5,8,17H,6-7,16H2,1H3
InChIKeyNTCVTONVKTZWOD-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.95
Rot. Bonds5

About 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone

1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone (PubChem CID 106037639) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
PubChem CID106037639
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCc2ccc(Br)s2)cc1N
InChIInChI=1S/C14H15BrN2OS/c1-9(18)12-4-2-10(8-13(12)16)17-7-6-11-3-5-14(15)19-11/h2-5,8,17H,6-7,16H2,1H3
InChIKeyNTCVTONVKTZWOD-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
CID 113433041
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 106033536
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
1-[2-amino-4-[2-(4-methoxyphenyl)ethylamino]phenyl]ethanone
CID 104528229
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
3-amino-5-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylthiophene-2-carboxamide
CID 106045453
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone (CID 106037639) is 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone is CC(=O)c1ccc(NCCc2ccc(Br)s2)cc1N.
What is the InChIKey of 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone?
The InChIKey is NTCVTONVKTZWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-9(18)12-4-2-10(8-13(12)16)17-7-6-11-3-5-14(15)19-11/h2-5,8,17H,6-7,16H2,1H3.
What are the key properties of 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone?
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone has a molecular weight of 339.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone is sourced from PubChem (CID 106037639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).