N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline

C16H25N3O2 — CID 62208250

IUPACN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(C)C1CCCCC1C
InChIInChI=1S/C16H25N3O2/c1-12-6-4-5-7-16(12)18(3)11-13-10-14(19(20)21)8-9-15(13)17-2/h8-10,12,16-17H,4-7,11H2,1-3H3
InChIKeyIAXMCHPZPGZRFO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.65
Rot. Bonds5

About N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline

N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline (PubChem CID 62208250) 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]-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
PubChem CID62208250
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(C)C1CCCCC1C
InChIInChI=1S/C16H25N3O2/c1-12-6-4-5-7-16(12)18(3)11-13-10-14(19(20)21)8-9-15(13)17-2/h8-10,12,16-17H,4-7,11H2,1-3H3
InChIKeyIAXMCHPZPGZRFO-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

2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N-[(5-fluoro-2-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 112841310
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 62244773
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82743198
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
cis-(1S,2R)-N-[(2-fluoro-4-nitrophenyl)methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
CID 124840904
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline?
The IUPAC name of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline (CID 62208250) is N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline?
The canonical SMILES for N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1CN(C)C1CCCCC1C.
What is the InChIKey of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline?
The InChIKey is IAXMCHPZPGZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-6-4-5-7-16(12)18(3)11-13-10-14(19(20)21)8-9-15(13)17-2/h8-10,12,16-17H,4-7,11H2,1-3H3.
What are the key properties of N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline?
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-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]-4-nitroaniline is sourced from PubChem (CID 62208250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).