1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine

C13H24N2O — CID 139754139

IUPAC1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCOCCN(CC)C1=CCC(C)(N)C=C1
InChIInChI=1S/C13H24N2O/c1-4-15(10-11-16-5-2)12-6-8-13(3,14)9-7-12/h6-8H,4-5,9-11,14H2,1-3H3
InChIKeyQYLMKTMRBCGNEK-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.91
Rot. Bonds6

About 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine

1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 139754139) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine
PubChem CID139754139
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCCOCCN(CC)C1=CCC(C)(N)C=C1
InChIInChI=1S/C13H24N2O/c1-4-15(10-11-16-5-2)12-6-8-13(3,14)9-7-12/h6-8H,4-5,9-11,14H2,1-3H3
InChIKeyQYLMKTMRBCGNEK-UHFFFAOYSA-N
XLogP1.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine (CID 139754139) is 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine is CCOCCN(CC)C1=CCC(C)(N)C=C1.
What is the InChIKey of 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is QYLMKTMRBCGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-15(10-11-16-5-2)12-6-8-13(3,14)9-7-12/h6-8H,4-5,9-11,14H2,1-3H3.
What are the key properties of 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine?
1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 224.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethoxyethyl)-1-N-ethyl-4-methylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 139754139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).