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

C12H17N3O2 — CID 62183239

IUPAC2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1
InChIInChI=1S/C12H17N3O2/c1-13-12-6-5-11(15(16)17)7-9(12)8-14(2)10-3-4-10/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyJPOFDEXJERGAMU-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.23
Rot. Bonds5

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

2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline (PubChem CID 62183239) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
PubChem CID62183239
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1
InChIInChI=1S/C12H17N3O2/c1-13-12-6-5-11(15(16)17)7-9(12)8-14(2)10-3-4-10/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyJPOFDEXJERGAMU-UHFFFAOYSA-N
XLogP2.23
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.23
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-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-4-nitroaniline
CID 62208250
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
N-methyl-2-[[2-methylpropyl(propan-2-yl)amino]methyl]-4-nitroaniline
CID 62208969
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 62546828
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193
3-[cyclopropyl-[[2-(ethylamino)-5-nitrophenyl]methyl]amino]propanenitrile
CID 62209599
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline?
The IUPAC name of 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline (CID 62183239) is 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline?
The canonical SMILES for 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1CN(C)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline?
The InChIKey is JPOFDEXJERGAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-12-6-5-11(15(16)17)7-9(12)8-14(2)10-3-4-10/h5-7,10,13H,3-4,8H2,1-2H3.
What are the key properties of 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline?
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline has a molecular weight of 235.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline is sourced from PubChem (CID 62183239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).