cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine

C13H20INO — CID 147597666

IUPACcis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine
SMILESN[C@H]1CCCC[C@H]1OCCC1=CC=IC=C1
InChIInChI=1S/C13H20INO/c15-12-3-1-2-4-13(12)16-10-7-11-5-8-14-9-6-11/h5-6,8-9,12-13H,1-4,7,10,15H2/t12-,13+/m0/s1
InChIKeyFZMWYMLEHJHATG-QWHCGFSZSA-N
MW333.21 g/mol
LogP2.89
Rot. Bonds4

About cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine

cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine (PubChem CID 147597666) has the molecular formula C13H20INO and a molecular weight of 333.21 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine
PubChem CID147597666
Molecular FormulaC13H20INO
Molecular Weight333.21 g/mol
Exact Mass333.06
IUPAC Namecis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine
SMILESN[C@H]1CCCC[C@H]1OCCC1=CC=IC=C1
InChIInChI=1S/C13H20INO/c15-12-3-1-2-4-13(12)16-10-7-11-5-8-14-9-6-11/h5-6,8-9,12-13H,1-4,7,10,15H2/t12-,13+/m0/s1
InChIKeyFZMWYMLEHJHATG-QWHCGFSZSA-N
XLogP2.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine with MolForge

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Related Compounds

trans-(1R,2R)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658665
trans-(1R,2R)-2-[(3E,5Z,7Z)-3-methylnona-3,5,7-trienoxy]cyclohexan-1-amine
CID 126658667
trans-(1S,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658691
cis-(1S,2R)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658692
cis-(1R,2S)-2-[(4Z,6Z)-3-methylideneocta-4,6-dienoxy]cyclohexan-1-amine
CID 126658770
2-[2-(1lambda3-Iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine
CID 143380176
2-(Cyclohexa-1,5-dien-1-ylmethoxy)cyclohexan-1-amine;ethane
CID 143456439
trans-(1R,2R)-2-[2-(1lambda3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine
CID 163571214
(1S)-2-[(2E,4Z)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoxy]cyclohexan-1-amine
CID 143225401
2-(Cyclohexa-1,5-dien-1-ylmethoxy)cyclohexan-1-amine
CID 143456440

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine (CID 147597666) is cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine is N[C@H]1CCCC[C@H]1OCCC1=CC=IC=C1.
What is the InChIKey of cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine?
The InChIKey is FZMWYMLEHJHATG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20INO/c15-12-3-1-2-4-13(12)16-10-7-11-5-8-14-9-6-11/h5-6,8-9,12-13H,1-4,7,10,15H2/t12-,13+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine?
cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine has a molecular weight of 333.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)ethoxy]cyclohexan-1-amine is sourced from PubChem (CID 147597666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).