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

C14H17N3O2S — CID 103114678

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1nc(C)c(CNCc2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C14H17N3O2S/c1-9-12(5-4-6-13(9)17(18)19)7-15-8-14-10(2)16-11(3)20-14/h4-6,15H,7-8H2,1-3H3
InChIKeyDLHMRSKIKIVGDF-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.27
Rot. Bonds5

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

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (PubChem CID 103114678) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
PubChem CID103114678
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1nc(C)c(CNCc2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C14H17N3O2S/c1-9-12(5-4-6-13(9)17(18)19)7-15-8-14-10(2)16-11(3)20-14/h4-6,15H,7-8H2,1-3H3
InChIKeyDLHMRSKIKIVGDF-UHFFFAOYSA-N
XLogP3.27
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.27
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114852
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 64539293
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (CID 103114678) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is Cc1nc(C)c(CNCc2cccc([N+](=O)[O-])c2C)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The InChIKey is DLHMRSKIKIVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-12(5-4-6-13(9)17(18)19)7-15-8-14-10(2)16-11(3)20-14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine has a molecular weight of 291.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 103114678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).