N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine

C13H15N3O2S — CID 103701893

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H15N3O2S/c1-2-12-8-15-13(19-12)9-14-7-10-3-5-11(6-4-10)16(17)18/h3-6,8,14H,2,7,9H2,1H3
InChIKeyQHUXQGDBNXWIIL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.90
Rot. Bonds6

About N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 103701893) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID103701893
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H15N3O2S/c1-2-12-8-15-13(19-12)9-14-7-10-3-5-11(6-4-10)16(17)18/h3-6,8,14H,2,7,9H2,1H3
InChIKeyQHUXQGDBNXWIIL-UHFFFAOYSA-N
XLogP2.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.90
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

N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875792
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103701865
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 103709179
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 103701913
2-bromo-4-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]aniline
CID 114128297
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
6-ethyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133326094
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113243591
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 115868006
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103773737

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 103701893) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine is CCc1cnc(CNCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is QHUXQGDBNXWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-12-8-15-13(19-12)9-14-7-10-3-5-11(6-4-10)16(17)18/h3-6,8,14H,2,7,9H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 277.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 103701893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).