4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine

C8H12ClNO2 — CID 70586413

IUPAC4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=C(N)C=CC(Cl)(OC)C1
InChIInChI=1S/C8H12ClNO2/c1-11-7-5-8(9,12-2)4-3-6(7)10/h3-4H,5,10H2,1-2H3
InChIKeyKWJDARZVIBJSQA-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.34
Rot. Bonds2

About 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine

4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine (PubChem CID 70586413) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine
PubChem CID70586413
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=C(N)C=CC(Cl)(OC)C1
InChIInChI=1S/C8H12ClNO2/c1-11-7-5-8(9,12-2)4-3-6(7)10/h3-4H,5,10H2,1-2H3
InChIKeyKWJDARZVIBJSQA-UHFFFAOYSA-N
XLogP1.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine (CID 70586413) is 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine is COC1=C(N)C=CC(Cl)(OC)C1.
What is the InChIKey of 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine?
The InChIKey is KWJDARZVIBJSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-11-7-5-8(9,12-2)4-3-6(7)10/h3-4H,5,10H2,1-2H3.
What are the key properties of 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine?
4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine has a molecular weight of 189.64 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,4-dimethoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 70586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).