2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine

C10H16INO — CID 71015130

IUPAC2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
SMILESCNCCC1(I)C=CC(OC)=CC1
InChIInChI=1S/C10H16INO/c1-12-8-7-10(11)5-3-9(13-2)4-6-10/h3-5,12H,6-8H2,1-2H3
InChIKeySQZRSPNFABTBBC-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.26
Rot. Bonds4

About 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine

2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine (PubChem CID 71015130) has the molecular formula C10H16INO and a molecular weight of 293.15 g/mol. Its IUPAC name is 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
PubChem CID71015130
Molecular FormulaC10H16INO
Molecular Weight293.15 g/mol
Exact Mass293.03
IUPAC Name2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine
SMILESCNCCC1(I)C=CC(OC)=CC1
InChIInChI=1S/C10H16INO/c1-12-8-7-10(11)5-3-9(13-2)4-6-10/h3-5,12H,6-8H2,1-2H3
InChIKeySQZRSPNFABTBBC-UHFFFAOYSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine?
The IUPAC name of 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine (CID 71015130) is 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine is CNCCC1(I)C=CC(OC)=CC1.
What is the InChIKey of 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine?
The InChIKey is SQZRSPNFABTBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO/c1-12-8-7-10(11)5-3-9(13-2)4-6-10/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine?
2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine has a molecular weight of 293.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodo-4-methoxycyclohexa-2,4-dien-1-yl)-N-methylethanamine is sourced from PubChem (CID 71015130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).