N-[(2,4-dinitrophenyl)methyl]cyclohexanamine

C13H17N3O4 — CID 66223052

IUPACN-[(2,4-dinitrophenyl)methyl]cyclohexanamine
SMILESO=[N+]([O-])c1ccc(CNC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)12-7-6-10(13(8-12)16(19)20)9-14-11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2
InChIKeyDZAZFNWGAHCGBG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.93
Rot. Bonds5

About N-[(2,4-dinitrophenyl)methyl]cyclohexanamine

N-[(2,4-dinitrophenyl)methyl]cyclohexanamine (PubChem CID 66223052) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]cyclohexanamine
PubChem CID66223052
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-[(2,4-dinitrophenyl)methyl]cyclohexanamine
SMILESO=[N+]([O-])c1ccc(CNC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-15(18)12-7-6-10(13(8-12)16(19)20)9-14-11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2
InChIKeyDZAZFNWGAHCGBG-UHFFFAOYSA-N
XLogP2.93
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 107095564
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
2-(cyclopentylamino)-N-(2,4-dinitrophenyl)acetamide
CID 17066729
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]cyclohexanamine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]cyclohexanamine (CID 66223052) is N-[(2,4-dinitrophenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]cyclohexanamine is O=[N+]([O-])c1ccc(CNC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]cyclohexanamine?
The InChIKey is DZAZFNWGAHCGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-15(18)12-7-6-10(13(8-12)16(19)20)9-14-11-4-2-1-3-5-11/h6-8,11,14H,1-5,9H2.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]cyclohexanamine?
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine has a molecular weight of 279.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]cyclohexanamine is sourced from PubChem (CID 66223052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).