1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine

C13H18N2O3 — CID 63677767

IUPAC1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
SMILESCCOc1cc(CC(N)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-18-13-8-9(3-6-12(13)15(16)17)7-11(14)10-4-5-10/h3,6,8,10-11H,2,4-5,7,14H2,1H3
InChIKeyBKMWFSNPVIXBAY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.27
Rot. Bonds6

About 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine

1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine (PubChem CID 63677767) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
PubChem CID63677767
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
SMILESCCOc1cc(CC(N)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-2-18-13-8-9(3-6-12(13)15(16)17)7-11(14)10-4-5-10/h3,6,8,10-11H,2,4-5,7,14H2,1H3
InChIKeyBKMWFSNPVIXBAY-UHFFFAOYSA-N
XLogP2.27
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.27
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

4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
CID 63678184
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 100631649

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine?
The IUPAC name of 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine (CID 63677767) is 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine.
What is the SMILES notation for 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine?
The canonical SMILES for 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine is CCOc1cc(CC(N)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine?
The InChIKey is BKMWFSNPVIXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13-8-9(3-6-12(13)15(16)17)7-11(14)10-4-5-10/h3,6,8,10-11H,2,4-5,7,14H2,1H3.
What are the key properties of 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine?
1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine has a molecular weight of 250.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine is sourced from PubChem (CID 63677767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).