N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine

C15H20N2O4 — CID 61313625

IUPACN-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCC2CCOC2)c(CNC2CC2)c1
InChIInChI=1S/C15H20N2O4/c18-17(19)14-3-4-15(21-10-11-5-6-20-9-11)12(7-14)8-16-13-1-2-13/h3-4,7,11,13,16H,1-2,5-6,8-10H2
InChIKeyQJNRNTJCHCDAHT-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.26
Rot. Bonds7

About N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine

N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 61313625) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
PubChem CID61313625
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(OCC2CCOC2)c(CNC2CC2)c1
InChIInChI=1S/C15H20N2O4/c18-17(19)14-3-4-15(21-10-11-5-6-20-9-11)12(7-14)8-16-13-1-2-13/h3-4,7,11,13,16H,1-2,5-6,8-10H2
InChIKeyQJNRNTJCHCDAHT-UHFFFAOYSA-N
XLogP2.26
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.26
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

N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 43472781
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
N'-hydroxy-5-nitro-2-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 76935447
N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60888644
N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
CID 80713830
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324

Frequently Asked Questions

What is the IUPAC name of N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine (CID 61313625) is N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(OCC2CCOC2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is QJNRNTJCHCDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-17(19)14-3-4-15(21-10-11-5-6-20-9-11)12(7-14)8-16-13-1-2-13/h3-4,7,11,13,16H,1-2,5-6,8-10H2.
What are the key properties of N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 292.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 61313625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).