N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine

C15H25NO — CID 143587807

IUPACN-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCCOCCCN(C)C1=CCC=C(CC)C=C1
InChIInChI=1S/C15H25NO/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2/h8-11H,4-7,12-13H2,1-3H3
InChIKeyJVDGYUMTVGZEEF-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.53
Rot. Bonds7

About N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine

N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143587807) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID143587807
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCCOCCCN(C)C1=CCC=C(CC)C=C1
InChIInChI=1S/C15H25NO/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2/h8-11H,4-7,12-13H2,1-3H3
InChIKeyJVDGYUMTVGZEEF-UHFFFAOYSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine (CID 143587807) is N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine is CCOCCCN(C)C1=CCC=C(CC)C=C1.
What is the InChIKey of N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is JVDGYUMTVGZEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-14-8-6-9-15(11-10-14)16(3)12-7-13-17-5-2/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine?
N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-5-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143587807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).