1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine

C14H17NO2 — CID 174700533

IUPAC1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
SMILESCOC1C(c2ccccc2)=CC=CC1(N)OC
InChIInChI=1S/C14H17NO2/c1-16-13-12(11-7-4-3-5-8-11)9-6-10-14(13,15)17-2/h3-10,13H,15H2,1-2H3
InChIKeyYGIAMIGZLGYAQC-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.96
Rot. Bonds3

About 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine

1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 174700533) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
PubChem CID174700533
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine
SMILESCOC1C(c2ccccc2)=CC=CC1(N)OC
InChIInChI=1S/C14H17NO2/c1-16-13-12(11-7-4-3-5-8-11)9-6-10-14(13,15)17-2/h3-10,13H,15H2,1-2H3
InChIKeyYGIAMIGZLGYAQC-UHFFFAOYSA-N
XLogP1.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine (CID 174700533) is 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine is COC1C(c2ccccc2)=CC=CC1(N)OC.
What is the InChIKey of 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is YGIAMIGZLGYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-16-13-12(11-7-4-3-5-8-11)9-6-10-14(13,15)17-2/h3-10,13H,15H2,1-2H3.
What are the key properties of 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine?
1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 231.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethoxy-5-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 174700533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).