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

C13H15N3O2S — CID 54913983

IUPAC1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)7-14-6-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3
InChIKeyIJCMBJCMJITOJH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.96
Rot. Bonds5

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

1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 54913983) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID54913983
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)7-14-6-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3
InChIKeyIJCMBJCMJITOJH-UHFFFAOYSA-N
XLogP2.96
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.96
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-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
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
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103111831

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 54913983) is 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1csc(CNCc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is IJCMBJCMJITOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)7-14-6-11-4-3-5-12(10(11)2)16(17)18/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 277.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 54913983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).