3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine

C11H19NO2 — CID 67315390

IUPAC3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
SMILESCOC1(OC)C=CC=C(CCCN)C1
InChIInChI=1S/C11H19NO2/c1-13-11(14-2)7-3-5-10(9-11)6-4-8-12/h3,5,7H,4,6,8-9,12H2,1-2H3
InChIKeyGEKKLOKEBODUPO-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.60
Rot. Bonds5

About 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine

3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine (PubChem CID 67315390) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
PubChem CID67315390
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine
SMILESCOC1(OC)C=CC=C(CCCN)C1
InChIInChI=1S/C11H19NO2/c1-13-11(14-2)7-3-5-10(9-11)6-4-8-12/h3,5,7H,4,6,8-9,12H2,1-2H3
InChIKeyGEKKLOKEBODUPO-UHFFFAOYSA-N
XLogP1.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.60
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 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The IUPAC name of 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine (CID 67315390) is 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine.
What is the SMILES notation for 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The canonical SMILES for 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine is COC1(OC)C=CC=C(CCCN)C1.
What is the InChIKey of 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
The InChIKey is GEKKLOKEBODUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-13-11(14-2)7-3-5-10(9-11)6-4-8-12/h3,5,7H,4,6,8-9,12H2,1-2H3.
What are the key properties of 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine?
3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine has a molecular weight of 197.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)propan-1-amine is sourced from PubChem (CID 67315390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).