3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol

C15H19N3O3S — CID 111469051

IUPAC3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol
SMILESCC(C)(CCO)NCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H19N3O3S/c1-15(2,6-7-19)16-9-12-10-22-14(17-12)11-4-3-5-13(8-11)18(20)21/h3-5,8,10,16,19H,6-7,9H2,1-2H3
InChIKeyIZVPGHMAPZVTCH-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.97
Rot. Bonds7

About 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol

3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol (PubChem CID 111469051) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol
PubChem CID111469051
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol
SMILESCC(C)(CCO)NCc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H19N3O3S/c1-15(2,6-7-19)16-9-12-10-22-14(17-12)11-4-3-5-13(8-11)18(20)21/h3-5,8,10,16,19H,6-7,9H2,1-2H3
InChIKeyIZVPGHMAPZVTCH-UHFFFAOYSA-N
XLogP2.97
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol 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

2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
3-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111469045
[1-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]cyclopentyl]methanol
CID 111468862
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1-(oxan-3-yl)methanamine
CID 119129671
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64543684

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol?
The IUPAC name of 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol (CID 111469051) is 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol is CC(C)(CCO)NCc1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol?
The InChIKey is IZVPGHMAPZVTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,6-7-19)16-9-12-10-22-14(17-12)11-4-3-5-13(8-11)18(20)21/h3-5,8,10,16,19H,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol?
3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol has a molecular weight of 321.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methylamino]butan-1-ol is sourced from PubChem (CID 111469051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).