4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine

C14H18N2O2 — CID 174541769

IUPAC4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine
SMILESCOc1cccc(C2=CCC(N)(N)C=C2)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-12-5-3-4-11(13(12)18-2)10-6-8-14(15,16)9-7-10/h3-8H,9,15-16H2,1-2H3
InChIKeyKAEYDCNEBMYBKO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.66
Rot. Bonds3

About 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine

4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine (PubChem CID 174541769) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine
PubChem CID174541769
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine
SMILESCOc1cccc(C2=CCC(N)(N)C=C2)c1OC
InChIInChI=1S/C14H18N2O2/c1-17-12-5-3-4-11(13(12)18-2)10-6-8-14(15,16)9-7-10/h3-8H,9,15-16H2,1-2H3
InChIKeyKAEYDCNEBMYBKO-UHFFFAOYSA-N
XLogP1.66
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine (CID 174541769) is 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine is COc1cccc(C2=CCC(N)(N)C=C2)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine?
The InChIKey is KAEYDCNEBMYBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-12-5-3-4-11(13(12)18-2)10-6-8-14(15,16)9-7-10/h3-8H,9,15-16H2,1-2H3.
What are the key properties of 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine?
4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 174541769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).