6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine

C10H16INO2 — CID 67287566

IUPAC6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC=CC(N)C1(I)OC(C)C
InChIInChI=1S/C10H16INO2/c1-7(2)14-10(11)8(12)5-4-6-9(10)13-3/h4-8H,12H2,1-3H3
InChIKeyDXSJPPMXIWPAOE-UHFFFAOYSA-N
MW309.15 g/mol
LogP1.97
Rot. Bonds3

About 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine

6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine (PubChem CID 67287566) has the molecular formula C10H16INO2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine
PubChem CID67287566
Molecular FormulaC10H16INO2
Molecular Weight309.15 g/mol
Exact Mass309.02
IUPAC Name6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC=CC(N)C1(I)OC(C)C
InChIInChI=1S/C10H16INO2/c1-7(2)14-10(11)8(12)5-4-6-9(10)13-3/h4-8H,12H2,1-3H3
InChIKeyDXSJPPMXIWPAOE-UHFFFAOYSA-N
XLogP1.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine (CID 67287566) is 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine is COC1=CC=CC(N)C1(I)OC(C)C.
What is the InChIKey of 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine?
The InChIKey is DXSJPPMXIWPAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO2/c1-7(2)14-10(11)8(12)5-4-6-9(10)13-3/h4-8H,12H2,1-3H3.
What are the key properties of 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine?
6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine has a molecular weight of 309.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-methoxy-6-propan-2-yloxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67287566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).