1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine

C14H15BrN2O2S — CID 107962847

IUPAC1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-2-16-13(11-8-14(15)20-9-11)7-10-3-5-12(6-4-10)17(18)19/h3-6,8-9,13,16H,2,7H2,1H3
InChIKeyKMOBOIBBGVQFEH-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.31
Rot. Bonds6

About 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine

1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine (PubChem CID 107962847) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine
PubChem CID107962847
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-2-16-13(11-8-14(15)20-9-11)7-10-3-5-12(6-4-10)17(18)19/h3-6,8-9,13,16H,2,7H2,1H3
InChIKeyKMOBOIBBGVQFEH-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
CID 105089055
N-ethyl-1-(3-methylphenyl)-2-(4-nitrophenyl)ethanamine
CID 61064478
N-ethyl-1-(4-methylthiophen-3-yl)-2-(4-nitrophenyl)ethanamine
CID 79802209
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
CID 105110896
1-(5-bromothiophen-3-yl)-2-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 103042985
1-(5-bromothiophen-3-yl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 105095783
1-(5-bromothiophen-3-yl)-N-ethyl-2-(3-methoxyphenyl)ethanamine
CID 105133699
N-ethyl-2-(4-ethylphenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 115803429
1-(5-bromothiophen-3-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 105120871
N-ethyl-4-methyl-1-(4-nitrophenyl)hexan-2-amine
CID 114875092
2-(5-bromo-2-fluorophenyl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
CID 105131858
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine (CID 107962847) is 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine is CCNC(Cc1ccc([N+](=O)[O-])cc1)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine?
The InChIKey is KMOBOIBBGVQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-16-13(11-8-14(15)20-9-11)7-10-3-5-12(6-4-10)17(18)19/h3-6,8-9,13,16H,2,7H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine?
1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine has a molecular weight of 355.26 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-N-ethyl-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 107962847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).