N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline

C14H18N4O2S — CID 107351043

IUPACN-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)Cc2csc(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-10-16-12(9-21-10)8-17(3)7-11-5-4-6-13(18(19)20)14(11)15-2/h4-6,9,15H,7-8H2,1-3H3
InChIKeySUIAPNXDLTXIPE-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.03
Rot. Bonds6

About N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline

N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline (PubChem CID 107351043) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
PubChem CID107351043
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)Cc2csc(C)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-10-16-12(9-21-10)8-17(3)7-11-5-4-6-13(18(19)20)14(11)15-2/h4-6,9,15H,7-8H2,1-3H3
InChIKeySUIAPNXDLTXIPE-UHFFFAOYSA-N
XLogP3.03
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.03
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-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350871
N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351141
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
CID 47453732
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334
2,2,2-trifluoro-N-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methylethanamine
CID 107352881
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline (CID 107351043) is N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline is CNc1c(CN(C)Cc2csc(C)n2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The InChIKey is SUIAPNXDLTXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10-16-12(9-21-10)8-17(3)7-11-5-4-6-13(18(19)20)14(11)15-2/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline has a molecular weight of 306.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).