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

C13H16N4O2S — CID 75483189

IUPAC1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCc1nnc(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H16N4O2S/c1-8-4-5-11(6-12(8)17(18)19)9(2)14-7-13-16-15-10(3)20-13/h4-6,9,14H,7H2,1-3H3
InChIKeySFEAUONJOYSSTE-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.91
Rot. Bonds5

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

1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (PubChem CID 75483189) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
PubChem CID75483189
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
SMILESCc1nnc(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H16N4O2S/c1-8-4-5-11(6-12(8)17(18)19)9(2)14-7-13-16-15-10(3)20-13/h4-6,9,14H,7H2,1-3H3
InChIKeySFEAUONJOYSSTE-UHFFFAOYSA-N
XLogP2.91
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104584889
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine (CID 75483189) is 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is Cc1nnc(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
The InChIKey is SFEAUONJOYSSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-4-5-11(6-12(8)17(18)19)9(2)14-7-13-16-15-10(3)20-13/h4-6,9,14H,7H2,1-3H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine?
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine has a molecular weight of 292.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 75483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).