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

C13H13BrN2OS — CID 113433041

IUPAC1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccc(Br)s2)ccc1N
InChIInChI=1S/C13H13BrN2OS/c1-8(17)11-6-9(2-4-12(11)15)16-7-10-3-5-13(14)18-10/h2-6,16H,7,15H2,1H3
InChIKeyXTRFHQWYVSMXQJ-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.91
Rot. Bonds4

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

1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone (PubChem CID 113433041) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
PubChem CID113433041
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccc(Br)s2)ccc1N
InChIInChI=1S/C13H13BrN2OS/c1-8(17)11-6-9(2-4-12(11)15)16-7-10-3-5-13(14)18-10/h2-6,16H,7,15H2,1H3
InChIKeyXTRFHQWYVSMXQJ-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.91
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

1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002044
N-[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]acetamide
CID 43690201
1-[2-amino-5-[(4-propan-2-ylphenyl)methylamino]phenyl]ethanone
CID 104612656
1-[2-amino-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]ethanone
CID 106393014
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981
1-[2-amino-5-(3-methylbutylamino)phenyl]ethanone
CID 104612208
4-[(5-bromothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 43728545
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
[4-[(5-bromothiophen-2-yl)methylamino]-2-chlorophenyl]carbamic acid
CID 141181051
3-[(5-bromothiophen-2-yl)methylamino]-N,N-dimethylbenzamide
CID 43725444

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone (CID 113433041) is 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone is CC(=O)c1cc(NCc2ccc(Br)s2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone?
The InChIKey is XTRFHQWYVSMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-8(17)11-6-9(2-4-12(11)15)16-7-10-3-5-13(14)18-10/h2-6,16H,7,15H2,1H3.
What are the key properties of 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone?
1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone has a molecular weight of 325.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(5-bromothiophen-2-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 113433041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).