N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine

C14H17N3O2S — CID 62653753

IUPACN-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-16-14(20-13)11-6-4-5-7-12(11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyCDXFXAWVZPXORG-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.78
Rot. Bonds6

About N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine

N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 62653753) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID62653753
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-16-14(20-13)11-6-4-5-7-12(11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyCDXFXAWVZPXORG-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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Related Compounds

N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 62653364
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
N-[1-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 66161070
N-[1-[2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62651370
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
N-[1-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106849418
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
6-(2-nitrophenyl)-N-propylpyridazin-3-amine
CID 62203904
N-[1-[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 79980515
N-[1-(2-quinolin-6-yl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 63095112
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 62653753) is N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1cnc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is CDXFXAWVZPXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-8-15-10(2)13-9-16-14(20-13)11-6-4-5-7-12(11)17(18)19/h4-7,9-10,15H,3,8H2,1-2H3.
What are the key properties of N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[1-[2-(2-nitrophenyl)-1,3-thiazol-5-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-(2-nitrophenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62653753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).