1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine

C12H15N3O4 — CID 66223273

IUPAC1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)11-5-4-10(12(6-11)15(18)19)8-13-7-9-2-1-3-9/h4-6,9,13H,1-3,7-8H2
InChIKeyUTTFZAFLKZAAIY-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.39
Rot. Bonds6

About 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine

1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine (PubChem CID 66223273) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
PubChem CID66223273
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c16-14(17)11-5-4-10(12(6-11)15(18)19)8-13-7-9-2-1-3-9/h4-6,9,13H,1-3,7-8H2
InChIKeyUTTFZAFLKZAAIY-UHFFFAOYSA-N
XLogP2.39
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.39
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

3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107272008
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The IUPAC name of 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine (CID 66223273) is 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The canonical SMILES for 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine?
The InChIKey is UTTFZAFLKZAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-14(17)11-5-4-10(12(6-11)15(18)19)8-13-7-9-2-1-3-9/h4-6,9,13H,1-3,7-8H2.
What are the key properties of 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine?
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine has a molecular weight of 265.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine is sourced from PubChem (CID 66223273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).