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

C15H19N3O2S — CID 103114569

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1nc(C(C)NCc2cccc([N+](=O)[O-])c2C)c(C)s1
InChIInChI=1S/C15H19N3O2S/c1-9-13(6-5-7-14(9)18(19)20)8-16-10(2)15-11(3)21-12(4)17-15/h5-7,10,16H,8H2,1-4H3
InChIKeyTWAFBMAZGZVNHY-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.83
Rot. Bonds5

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

1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 103114569) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID103114569
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1nc(C(C)NCc2cccc([N+](=O)[O-])c2C)c(C)s1
InChIInChI=1S/C15H19N3O2S/c1-9-13(6-5-7-14(9)18(19)20)8-16-10(2)15-11(3)21-12(4)17-15/h5-7,10,16H,8H2,1-4H3
InChIKeyTWAFBMAZGZVNHY-UHFFFAOYSA-N
XLogP3.83
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.83
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

1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 103114749
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[2-(ethoxymethyl)phenyl]methyl]ethanamine
CID 60924424
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (CID 103114569) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is Cc1nc(C(C)NCc2cccc([N+](=O)[O-])c2C)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is TWAFBMAZGZVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-13(6-5-7-14(9)18(19)20)8-16-10(2)15-11(3)21-12(4)17-15/h5-7,10,16H,8H2,1-4H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine has a molecular weight of 305.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 103114569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).