1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

C12H12BrN3O2S — CID 103859129

IUPAC1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12BrN3O2S/c1-8-5-15-12(19-8)7-14-6-9-4-10(13)2-3-11(9)16(17)18/h2-5,14H,6-7H2,1H3
InChIKeyHDQLYIAPKBZGJT-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.41
Rot. Bonds5

About 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine

1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 103859129) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID103859129
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12BrN3O2S/c1-8-5-15-12(19-8)7-14-6-9-4-10(13)2-3-11(9)16(17)18/h2-5,14H,6-7H2,1H3
InChIKeyHDQLYIAPKBZGJT-UHFFFAOYSA-N
XLogP3.41
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103700725
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009
N-[(5-bromo-2-nitrophenyl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699069
1-(5-bromo-2-nitrophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 115989333
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
N-[(5-bromo-2-nitrophenyl)methyl]-5-ethyl-1,3,4-thiadiazol-2-amine
CID 103933995
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
1-(2-bromo-4-chlorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816329
3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
CID 114128057
N-[(5-bromo-2-nitrophenyl)methyl]-6-chloro-5-methylpyridin-3-amine
CID 103934442

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 103859129) is 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1cnc(CNCc2cc(Br)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is HDQLYIAPKBZGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-5-15-12(19-8)7-14-6-9-4-10(13)2-3-11(9)16(17)18/h2-5,14H,6-7H2,1H3.
What are the key properties of 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 342.22 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103859129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).