N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine

C14H17N3O2S — CID 64544498

IUPACN-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-20-14(16-13)11-4-6-12(7-5-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyOPVHBVWASSCTIN-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.78
Rot. Bonds6

About N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine

N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine (PubChem CID 64544498) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
PubChem CID64544498
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1csc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-20-14(16-13)11-4-6-12(7-5-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyOPVHBVWASSCTIN-UHFFFAOYSA-N
XLogP3.78
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine (CID 64544498) is N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1csc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine?
The InChIKey is OPVHBVWASSCTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-20-14(16-13)11-4-6-12(7-5-11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3.
What are the key properties of N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine?
N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 64544498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).