N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine

C12H16N2O3 — CID 69079422

IUPACN-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
SMILESCCOc1cc(CNC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-2-17-12-6-9(8-13-10-3-4-10)5-11(7-12)14(15)16/h5-7,10,13H,2-4,8H2,1H3
InChIKeyVPQCUQCCZWJDID-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.25
Rot. Bonds6

About N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine

N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine (PubChem CID 69079422) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
PubChem CID69079422
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
SMILESCCOc1cc(CNC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-2-17-12-6-9(8-13-10-3-4-10)5-11(7-12)14(15)16/h5-7,10,13H,2-4,8H2,1H3
InChIKeyVPQCUQCCZWJDID-UHFFFAOYSA-N
XLogP2.25
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-5-nitrophenyl)methyl]oxan-3-amine
CID 81154406
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
N-cyclopropyl-2-(3-ethoxy-5-nitroanilino)acetamide
CID 80724793
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
N-(1-cyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80725241
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine (CID 69079422) is N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine is CCOc1cc(CNC2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine?
The InChIKey is VPQCUQCCZWJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-12-6-9(8-13-10-3-4-10)5-11(7-12)14(15)16/h5-7,10,13H,2-4,8H2,1H3.
What are the key properties of N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine?
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine has a molecular weight of 236.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 69079422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).