3-(3-ethoxy-5-nitrophenoxy)propan-1-amine

C11H16N2O4 — CID 80744007

IUPAC3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
SMILESCCOc1cc(OCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-2-16-10-6-9(13(14)15)7-11(8-10)17-5-3-4-12/h6-8H,2-5,12H2,1H3
InChIKeyRPGUKXXWLMXRIC-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.72
Rot. Bonds7

About 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine

3-(3-ethoxy-5-nitrophenoxy)propan-1-amine (PubChem CID 80744007) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
PubChem CID80744007
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
SMILESCCOc1cc(OCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-2-16-10-6-9(13(14)15)7-11(8-10)17-5-3-4-12/h6-8H,2-5,12H2,1H3
InChIKeyRPGUKXXWLMXRIC-UHFFFAOYSA-N
XLogP1.72
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
CID 11479946
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
1-(3-chloropropylsulfonyl)-3-ethoxy-5-nitrobenzene
CID 80737819
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine?
The IUPAC name of 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine (CID 80744007) is 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine.
What is the SMILES notation for 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine?
The canonical SMILES for 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine is CCOc1cc(OCCCN)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine?
The InChIKey is RPGUKXXWLMXRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-16-10-6-9(13(14)15)7-11(8-10)17-5-3-4-12/h6-8H,2-5,12H2,1H3.
What are the key properties of 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine?
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine has a molecular weight of 240.26 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 80744007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).