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

C14H17N3O2S — CID 104585029

IUPACN-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCC(CNC(C)c1cccc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C14H17N3O2S/c1-10(14-15-6-7-20-14)9-16-11(2)12-4-3-5-13(8-12)17(18)19/h3-8,10-11,16H,9H2,1-2H3
InChIKeyFIMHQRCZQRHDGP-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.51
Rot. Bonds6

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

N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 104585029) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID104585029
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCC(CNC(C)c1cccc([N+](=O)[O-])c1)c1nccs1
InChIInChI=1S/C14H17N3O2S/c1-10(14-15-6-7-20-14)9-16-11(2)12-4-3-5-13(8-12)17(18)19/h3-8,10-11,16H,9H2,1-2H3
InChIKeyFIMHQRCZQRHDGP-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]benzenesulfonamide
CID 104585100
N-[3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]phenyl]acetamide
CID 104584995
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 113428773
5-nitro-N-[(2R)-2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 124680383
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037
2-iodo-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104579241
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine (CID 104585029) is N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine is CC(CNC(C)c1cccc([N+](=O)[O-])c1)c1nccs1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is FIMHQRCZQRHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(14-15-6-7-20-14)9-16-11(2)12-4-3-5-13(8-12)17(18)19/h3-8,10-11,16H,9H2,1-2H3.
What are the key properties of N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 104585029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).