(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine

C11H18INO2 — CID 164885996

IUPAC(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESCOC1=C(C[C@@H](C)N)C=CC(I)(OC)C1
InChIInChI=1S/C11H18INO2/c1-8(13)6-9-4-5-11(12,15-3)7-10(9)14-2/h4-5,8H,6-7,13H2,1-3H3/t8-,11?/m1/s1
InChIKeyYYYZDPSIXYHXJX-RZZZFEHKSA-N
MW323.17 g/mol
LogP2.36
Rot. Bonds4

About (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine

(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine (PubChem CID 164885996) has the molecular formula C11H18INO2 and a molecular weight of 323.17 g/mol. Its IUPAC name is (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine
PubChem CID164885996
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Name(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine
SMILESCOC1=C(C[C@@H](C)N)C=CC(I)(OC)C1
InChIInChI=1S/C11H18INO2/c1-8(13)6-9-4-5-11(12,15-3)7-10(9)14-2/h4-5,8H,6-7,13H2,1-3H3/t8-,11?/m1/s1
InChIKeyYYYZDPSIXYHXJX-RZZZFEHKSA-N
XLogP2.36
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.36
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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Related Compounds

2,4-Dimethoxy-4-methylamphetamine
CID 134811472
5-(2-Methoxycyclohexa-2,4-dien-1-ylidene)hexan-3-amine
CID 123645511
(4E,6Z)-4-ethenyl-5-methoxyocta-4,6-dien-2-amine
CID 165123596

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine?
The IUPAC name of (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine (CID 164885996) is (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine.
What is the SMILES notation for (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine?
The canonical SMILES for (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine is COC1=C(C[C@@H](C)N)C=CC(I)(OC)C1.
What is the InChIKey of (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine?
The InChIKey is YYYZDPSIXYHXJX-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H18INO2/c1-8(13)6-9-4-5-11(12,15-3)7-10(9)14-2/h4-5,8H,6-7,13H2,1-3H3/t8-,11?/m1/s1.
What are the key properties of (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine?
(2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine has a molecular weight of 323.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-iodo-2,4-dimethoxycyclohexa-1,5-dien-1-yl)propan-2-amine is sourced from PubChem (CID 164885996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).