N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine

C15H20N2O3 — CID 60887674

IUPACN-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
SMILESCC(C)=CCOc1ccc([N+](=O)[O-])cc1CNC1CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)7-8-20-15-6-5-14(17(18)19)9-12(15)10-16-13-3-4-13/h5-7,9,13,16H,3-4,8,10H2,1-2H3
InChIKeyYMVCLUXWJOAEIC-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.19
Rot. Bonds7

About N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine

N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine (PubChem CID 60887674) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
PubChem CID60887674
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
SMILESCC(C)=CCOc1ccc([N+](=O)[O-])cc1CNC1CC1
InChIInChI=1S/C15H20N2O3/c1-11(2)7-8-20-15-6-5-14(17(18)19)9-12(15)10-16-13-3-4-13/h5-7,9,13,16H,3-4,8,10H2,1-2H3
InChIKeyYMVCLUXWJOAEIC-UHFFFAOYSA-N
XLogP3.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 43472781
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
N-[[5-nitro-2-(thiophen-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60888644
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[[2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 106436954
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
N-cyclopropyl-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578073
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine (CID 60887674) is N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine is CC(C)=CCOc1ccc([N+](=O)[O-])cc1CNC1CC1.
What is the InChIKey of N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is YMVCLUXWJOAEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)7-8-20-15-6-5-14(17(18)19)9-12(15)10-16-13-3-4-13/h5-7,9,13,16H,3-4,8,10H2,1-2H3.
What are the key properties of N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine?
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 276.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).