N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine

C13H17N3O5 — CID 107095564

IUPACN-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O5/c1-2-21-12-5-10(6-12)14-8-9-3-4-11(15(17)18)7-13(9)16(19)20/h3-4,7,10,12,14H,2,5-6,8H2,1H3
InChIKeyNQOLTOXPRCEUON-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.16
Rot. Bonds7

About N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine

N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine (PubChem CID 107095564) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
PubChem CID107095564
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O5/c1-2-21-12-5-10(6-12)14-8-9-3-4-11(15(17)18)7-13(9)16(19)20/h3-4,7,10,12,14H,2,5-6,8H2,1H3
InChIKeyNQOLTOXPRCEUON-UHFFFAOYSA-N
XLogP2.16
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
3-ethoxy-N-[(5-nitrothiophen-2-yl)methyl]cyclobutan-1-amine
CID 102610271
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
N-[(2,4-dinitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715886
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine (CID 107095564) is N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine is CCOC1CC(NCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
The InChIKey is NQOLTOXPRCEUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-21-12-5-10(6-12)14-8-9-3-4-11(15(17)18)7-13(9)16(19)20/h3-4,7,10,12,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine?
N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine has a molecular weight of 295.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]-3-ethoxycyclobutan-1-amine is sourced from PubChem (CID 107095564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).