1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C14H17N3O2S — CID 61060539

IUPAC1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1nc(C)c(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H17N3O2S/c1-9(14-10(2)16-11(3)20-14)15-8-12-4-6-13(7-5-12)17(18)19/h4-7,9,15H,8H2,1-3H3
InChIKeyDXOZMVOGVLXUCJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.52
Rot. Bonds5

About 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine

1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 61060539) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID61060539
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCc1nc(C)c(C(C)NCc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H17N3O2S/c1-9(14-10(2)16-11(3)20-14)15-8-12-4-6-13(7-5-12)17(18)19/h4-7,9,15H,8H2,1-3H3
InChIKeyDXOZMVOGVLXUCJ-UHFFFAOYSA-N
XLogP3.52
TPSA68.06 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 ≤ 53.52
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-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-methylsulfonylphenyl)methyl]ethanamine
CID 61069028
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 61060387
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 61060970
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-N,N-dimethylaniline
CID 61061113
1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
1-(5-methyl-1,3-thiazol-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 115680252
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 61060969
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 61060539) is 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine is Cc1nc(C)c(C(C)NCc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is DXOZMVOGVLXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(14-10(2)16-11(3)20-14)15-8-12-4-6-13(7-5-12)17(18)19/h4-7,9,15H,8H2,1-3H3.
What are the key properties of 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 291.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 61060539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).