1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine

C9H16N2O — CID 21252349

IUPAC1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine
SMILESCOCCNC1(N)C=CCC=C1
InChIInChI=1S/C9H16N2O/c1-12-8-7-11-9(10)5-3-2-4-6-9/h3-6,11H,2,7-8,10H2,1H3
InChIKeyANLPCKXQCZFZJU-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.39
Rot. Bonds4

About 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine

1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine (PubChem CID 21252349) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine.

Molecular Properties

Compound Name1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine
PubChem CID21252349
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine
SMILESCOCCNC1(N)C=CCC=C1
InChIInChI=1S/C9H16N2O/c1-12-8-7-11-9(10)5-3-2-4-6-9/h3-6,11H,2,7-8,10H2,1H3
InChIKeyANLPCKXQCZFZJU-UHFFFAOYSA-N
XLogP0.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine?
The IUPAC name of 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine (CID 21252349) is 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine.
What is the SMILES notation for 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine?
The canonical SMILES for 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine is COCCNC1(N)C=CCC=C1.
What is the InChIKey of 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine?
The InChIKey is ANLPCKXQCZFZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-12-8-7-11-9(10)5-3-2-4-6-9/h3-6,11H,2,7-8,10H2,1H3.
What are the key properties of 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine?
1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine has a molecular weight of 168.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(2-methoxyethyl)cyclohexa-2,5-diene-1,1-diamine is sourced from PubChem (CID 21252349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).