N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

C13H12BrClN2O2S — CID 114381164

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(NCc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClN2O2S/c1-8(12-4-5-13(15)20-12)16-7-9-2-3-10(14)6-11(9)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyNLHMLSXPSDKVFS-UHFFFAOYSA-N
MW375.68 g/mol
LogP4.92
Rot. Bonds5

About N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 114381164) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
PubChem CID114381164
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCC(NCc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClN2O2S/c1-8(12-4-5-13(15)20-12)16-7-9-2-3-10(14)6-11(9)17(18)19/h2-6,8,16H,7H2,1H3
InChIKeyNLHMLSXPSDKVFS-UHFFFAOYSA-N
XLogP4.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 54.92
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

1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (CID 114381164) is N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is CC(NCc1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)s1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is NLHMLSXPSDKVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-8(12-4-5-13(15)20-12)16-7-9-2-3-10(14)6-11(9)17(18)19/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 375.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 114381164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).