N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline

C16H25N3O2 — CID 107351113

IUPACN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)C2CCCCC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12-7-4-5-9-14(12)18(3)11-13-8-6-10-15(19(20)21)16(13)17-2/h6,8,10,12,14,17H,4-5,7,9,11H2,1-3H3
InChIKeyZLOHSIJBCYJFKG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.65
Rot. Bonds5

About N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline

N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline (PubChem CID 107351113) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
PubChem CID107351113
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)C2CCCCC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-12-7-4-5-9-14(12)18(3)11-13-8-6-10-15(19(20)21)16(13)17-2/h6,8,10,12,14,17H,4-5,7,9,11H2,1-3H3
InChIKeyZLOHSIJBCYJFKG-UHFFFAOYSA-N
XLogP3.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
2-[(2-hydrazinyl-3-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 107353144
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
CID 107350912
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 62244773
1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
CID 56981591

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline (CID 107351113) is N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline is CNc1c(CN(C)C2CCCCC2C)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline?
The InChIKey is ZLOHSIJBCYJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-7-4-5-9-14(12)18(3)11-13-8-6-10-15(19(20)21)16(13)17-2/h6,8,10,12,14,17H,4-5,7,9,11H2,1-3H3.
What are the key properties of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline?
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline has a molecular weight of 291.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).