2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H15BrN2O2S — CID 82012325

IUPAC2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1c(NC2CCCc3sc(Br)cc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2S/c1-9-11(4-2-6-13(9)18(19)20)17-12-5-3-7-14-10(12)8-15(16)21-14/h2,4,6,8,12,17H,3,5,7H2,1H3
InChIKeyUOLLYOFKHGHLIC-UHFFFAOYSA-N
MW367.27 g/mol
LogP5.22
Rot. Bonds3

About 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82012325) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82012325
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1c(NC2CCCc3sc(Br)cc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2S/c1-9-11(4-2-6-13(9)18(19)20)17-12-5-3-7-14-10(12)8-15(16)21-14/h2,4,6,8,12,17H,3,5,7H2,1H3
InChIKeyUOLLYOFKHGHLIC-UHFFFAOYSA-N
XLogP5.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 55.22
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'}

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Related Compounds

2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686940
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 82687533
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
2-bromo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011612
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107571973
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686930
2-bromo-N-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687344
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82012325) is 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1c(NC2CCCc3sc(Br)cc32)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UOLLYOFKHGHLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-9-11(4-2-6-13(9)18(19)20)17-12-5-3-7-14-10(12)8-15(16)21-14/h2,4,6,8,12,17H,3,5,7H2,1H3.
What are the key properties of 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 367.27 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82012325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).