1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine

C13H12BrClN2O2S — CID 47281195

IUPAC1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1csc(Br)c1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12BrClN2O2S/c1-16(6-9-4-13(14)20-8-9)7-10-5-11(17(18)19)2-3-12(10)15/h2-5,8H,6-7H2,1H3
InChIKeyLQVDSFVRTQXPMZ-UHFFFAOYSA-N
MW375.68 g/mol
LogP4.70
Rot. Bonds5

About 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine

1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine (PubChem CID 47281195) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
PubChem CID47281195
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Name1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1csc(Br)c1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H12BrClN2O2S/c1-16(6-9-4-13(14)20-8-9)7-10-5-11(17(18)19)2-3-12(10)15/h2-5,8H,6-7H2,1H3
InChIKeyLQVDSFVRTQXPMZ-UHFFFAOYSA-N
XLogP4.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
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-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
N-[(5-bromothiophen-3-yl)methyl]-2-iodo-N-methyl-5-nitrobenzamide
CID 61409955
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
N'-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 24682260
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine (CID 47281195) is 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine is CN(Cc1csc(Br)c1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine?
The InChIKey is LQVDSFVRTQXPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-16(6-9-4-13(14)20-8-9)7-10-5-11(17(18)19)2-3-12(10)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine?
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine has a molecular weight of 375.68 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 47281195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).