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

C13H14ClN3O2S — CID 79579628

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1cc(Cl)ccc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C13H14ClN3O2S/c1-2-11(13-15-5-6-20-13)16-8-9-7-10(14)3-4-12(9)17(18)19/h3-7,11,16H,2,8H2,1H3
InChIKeyWLSFNICKVXZBKW-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.95
Rot. Bonds6

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

N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 79579628) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID79579628
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
SMILESCCC(NCc1cc(Cl)ccc1[N+](=O)[O-])c1nccs1
InChIInChI=1S/C13H14ClN3O2S/c1-2-11(13-15-5-6-20-13)16-8-9-7-10(14)3-4-12(9)17(18)19/h3-7,11,16H,2,8H2,1H3
InChIKeyWLSFNICKVXZBKW-UHFFFAOYSA-N
XLogP3.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.95
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-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
CID 82841050
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
3-nitro-4-[1-(1,3-thiazol-2-yl)propylamino]benzaldehyde
CID 83120378

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine (CID 79579628) is N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is CCC(NCc1cc(Cl)ccc1[N+](=O)[O-])c1nccs1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is WLSFNICKVXZBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-2-11(13-15-5-6-20-13)16-8-9-7-10(14)3-4-12(9)17(18)19/h3-7,11,16H,2,8H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 311.79 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 79579628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).