4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline

C14H18N2O2 — CID 18987559

IUPAC4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline
SMILESCOc1cc(C2=CC=CC(N)(OC)C2)ccc1N
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(5-6-12(13)15)11-4-3-7-14(16,9-11)18-2/h3-8H,9,15-16H2,1-2H3
InChIKeyQMOPMXFQJPYXAR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.92
Rot. Bonds3

About 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline

4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline (PubChem CID 18987559) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline
PubChem CID18987559
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline
SMILESCOc1cc(C2=CC=CC(N)(OC)C2)ccc1N
InChIInChI=1S/C14H18N2O2/c1-17-13-8-10(5-6-12(13)15)11-4-3-7-14(16,9-11)18-2/h3-8H,9,15-16H2,1-2H3
InChIKeyQMOPMXFQJPYXAR-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline?
The IUPAC name of 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline (CID 18987559) is 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline?
The canonical SMILES for 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline is COc1cc(C2=CC=CC(N)(OC)C2)ccc1N.
What is the InChIKey of 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline?
The InChIKey is QMOPMXFQJPYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-17-13-8-10(5-6-12(13)15)11-4-3-7-14(16,9-11)18-2/h3-8H,9,15-16H2,1-2H3.
What are the key properties of 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline?
4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline has a molecular weight of 246.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline is sourced from PubChem (CID 18987559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).