1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine

C14H17N3O2S — CID 61336848

IUPAC1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-5-12(15)14-16-13(9(2)20-14)10-6-4-7-11(8-10)17(18)19/h4,6-8,12H,3,5,15H2,1-2H3
InChIKeyPSHWDSLJSNJIFY-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.83
Rot. Bonds5

About 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine

1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 61336848) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID61336848
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1
InChIInChI=1S/C14H17N3O2S/c1-3-5-12(15)14-16-13(9(2)20-14)10-6-4-7-11(8-10)17(18)19/h4,6-8,12H,3,5,15H2,1-2H3
InChIKeyPSHWDSLJSNJIFY-UHFFFAOYSA-N
XLogP3.83
TPSA82.05 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 ≤ 53.83
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

N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62545156
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
1-(3-nitrophenyl)butan-1-amine
CID 43200371
2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 65232926
N-methyl-1-[2-methyl-4-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 82540215
2-methoxy-N-[[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62543721
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
6-methyl-4-(3-nitrophenyl)thieno[2,3-d]pyrimidin-5-amine
CID 59647247
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine (CID 61336848) is 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine is CCCC(N)c1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1.
What is the InChIKey of 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is PSHWDSLJSNJIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-5-12(15)14-16-13(9(2)20-14)10-6-4-7-11(8-10)17(18)19/h4,6-8,12H,3,5,15H2,1-2H3.
What are the key properties of 1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine?
1-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 291.38 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-[5-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 61336848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).