N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine

C15H20N2O4 — CID 62115707

IUPACN-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CCOC1
InChIInChI=1S/C15H20N2O4/c18-17(19)14-4-1-11(8-16-13-2-3-13)7-15(14)21-10-12-5-6-20-9-12/h1,4,7,12-13,16H,2-3,5-6,8-10H2
InChIKeyJEUNHVLMHPMQQQ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.26
Rot. Bonds7

About N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine

N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 62115707) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
PubChem CID62115707
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CCOC1
InChIInChI=1S/C15H20N2O4/c18-17(19)14-4-1-11(8-16-13-2-3-13)7-15(14)21-10-12-5-6-20-9-12/h1,4,7,12-13,16H,2-3,5-6,8-10H2
InChIKeyJEUNHVLMHPMQQQ-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-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
N-[[3-(2-methylsulfonylethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114663
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
N-[[4-nitro-3-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 63557345

Frequently Asked Questions

What is the IUPAC name of N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine (CID 62115707) is N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(CNC2CC2)cc1OCC1CCOC1.
What is the InChIKey of N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is JEUNHVLMHPMQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-17(19)14-4-1-11(8-16-13-2-3-13)7-15(14)21-10-12-5-6-20-9-12/h1,4,7,12-13,16H,2-3,5-6,8-10H2.
What are the key properties of N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine?
N-[[4-nitro-3-(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-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62115707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).