2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine

C12H21NO3 — CID 130373235

IUPAC2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
SMILESCOCCCOC1=CC=CC(OCCN)C1
InChIInChI=1S/C12H21NO3/c1-14-7-3-8-15-11-4-2-5-12(10-11)16-9-6-13/h2,4-5,12H,3,6-10,13H2,1H3
InChIKeyBTBXRVYHBAIPNB-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.23
Rot. Bonds8

About 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine

2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine (PubChem CID 130373235) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine.

Molecular Properties

Compound Name2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
PubChem CID130373235
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine
SMILESCOCCCOC1=CC=CC(OCCN)C1
InChIInChI=1S/C12H21NO3/c1-14-7-3-8-15-11-4-2-5-12(10-11)16-9-6-13/h2,4-5,12H,3,6-10,13H2,1H3
InChIKeyBTBXRVYHBAIPNB-UHFFFAOYSA-N
XLogP1.23
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine?
The IUPAC name of 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine (CID 130373235) is 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine.
What is the SMILES notation for 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine?
The canonical SMILES for 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine is COCCCOC1=CC=CC(OCCN)C1.
What is the InChIKey of 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine?
The InChIKey is BTBXRVYHBAIPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-14-7-3-8-15-11-4-2-5-12(10-11)16-9-6-13/h2,4-5,12H,3,6-10,13H2,1H3.
What are the key properties of 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine?
2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine has a molecular weight of 227.30 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxypropoxy)cyclohexa-2,4-dien-1-yl]oxyethanamine is sourced from PubChem (CID 130373235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).