N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline

C14H18N4O2S — CID 62181919

IUPACN-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1cscn1
InChIInChI=1S/C14H18N4O2S/c1-3-15-14-5-4-13(18(19)20)6-11(14)7-17(2)8-12-9-21-10-16-12/h4-6,9-10,15H,3,7-8H2,1-2H3
InChIKeyJVPSJFICOGEUCJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.12
Rot. Bonds7

About N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline

N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline (PubChem CID 62181919) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
PubChem CID62181919
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1cscn1
InChIInChI=1S/C14H18N4O2S/c1-3-15-14-5-4-13(18(19)20)6-11(14)7-17(2)8-12-9-21-10-16-12/h4-6,9-10,15H,3,7-8H2,1-2H3
InChIKeyJVPSJFICOGEUCJ-UHFFFAOYSA-N
XLogP3.12
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.12
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

N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline
CID 62183100
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 55260079
2-hydroxy-N-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 86797945
N-[[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60890172
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 47984172
N-ethyl-4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridin-2-amine
CID 55075130
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
CID 133309856

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline (CID 62181919) is N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1cscn1.
What is the InChIKey of N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline?
The InChIKey is JVPSJFICOGEUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-15-14-5-4-13(18(19)20)6-11(14)7-17(2)8-12-9-21-10-16-12/h4-6,9-10,15H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline?
N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline has a molecular weight of 306.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline is sourced from PubChem (CID 62181919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).