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

C13H15N3O2S — CID 103114749

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
SMILESCc1c(CNC(C)c2cscn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-11(4-3-5-13(9)16(17)18)6-14-10(2)12-7-19-8-15-12/h3-5,7-8,10,14H,6H2,1-2H3
InChIKeyMQIKFLDQGKHTEY-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.21
Rot. Bonds5

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

N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine (PubChem CID 103114749) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
PubChem CID103114749
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
SMILESCc1c(CNC(C)c2cscn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-9-11(4-3-5-13(9)16(17)18)6-14-10(2)12-7-19-8-15-12/h3-5,7-8,10,14H,6H2,1-2H3
InChIKeyMQIKFLDQGKHTEY-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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'}

Analyze N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 61469476
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
N-[[2-(methoxymethyl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115878963
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-[[2-(ethoxymethyl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115878966
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(3-methyl-4-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 114699058

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine (CID 103114749) is N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine is Cc1c(CNC(C)c2cscn2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is MQIKFLDQGKHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-11(4-3-5-13(9)16(17)18)6-14-10(2)12-7-19-8-15-12/h3-5,7-8,10,14H,6H2,1-2H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 277.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 103114749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).