N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline

C14H19N5O2 — CID 107351141

IUPACN-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)Cc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-15-14-12(5-4-6-13(14)19(20)21)10-17(2)8-11-7-16-18(3)9-11/h4-7,9,15H,8,10H2,1-3H3
InChIKeySSYJRKGLYJNAIB-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.00
Rot. Bonds6

About N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline

N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline (PubChem CID 107351141) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
PubChem CID107351141
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)Cc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O2/c1-15-14-12(5-4-6-13(14)19(20)21)10-17(2)8-11-7-16-18(3)9-11/h4-7,9,15H,8,10H2,1-3H3
InChIKeySSYJRKGLYJNAIB-UHFFFAOYSA-N
XLogP2.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.00
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-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351043
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 31921413
N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133276475
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
N-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351108
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline (CID 107351141) is N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline is CNc1c(CN(C)Cc2cnn(C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
The InChIKey is SSYJRKGLYJNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-15-14-12(5-4-6-13(14)19(20)21)10-17(2)8-11-7-16-18(3)9-11/h4-7,9,15H,8,10H2,1-3H3.
What are the key properties of N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline?
N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline has a molecular weight of 289.34 g/mol, XLogP of 2.00, 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-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).