1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine

C18H28INO — CID 116768271

IUPAC1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCCOC1(C(Cc2ccc(I)cc2)NC)CCCC(C)C1
InChIInChI=1S/C18H28INO/c1-4-21-18(11-5-6-14(2)13-18)17(20-3)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,4-6,11-13H2,1-3H3
InChIKeyAJVJJNABEDOIMZ-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.41
Rot. Bonds6

About 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine

1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine (PubChem CID 116768271) has the molecular formula C18H28INO and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine
PubChem CID116768271
Molecular FormulaC18H28INO
Molecular Weight401.33 g/mol
Exact Mass401.12
IUPAC Name1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine
SMILESCCOC1(C(Cc2ccc(I)cc2)NC)CCCC(C)C1
InChIInChI=1S/C18H28INO/c1-4-21-18(11-5-6-14(2)13-18)17(20-3)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,4-6,11-13H2,1-3H3
InChIKeyAJVJJNABEDOIMZ-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
CID 116767869
2-(4-iodophenyl)-1-(1-methoxycyclobutyl)-N-methylethanamine
CID 116714268
1-(1-ethoxy-3-methylcyclohexyl)-2-methoxy-N-methylethanamine
CID 116768285
1-(1-ethoxy-3-methylcyclohexyl)-N-methyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107051193
1-(1-ethoxycyclopentyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 116761943
[1-(1-ethoxy-3-methylcyclohexyl)-2-(furan-3-yl)ethyl]hydrazine
CID 105277717
1-(1-ethoxy-3-methylcyclohexyl)-N,4,4-trimethylpentan-1-amine
CID 116768244
1-(1-ethoxy-3-methylcyclohexyl)-2-(4-fluorophenyl)ethanol
CID 116755215
2-(4-chlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanamine
CID 116768047
1-(1-ethoxycycloheptyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 116770809
1-(1-ethoxy-3-methylcyclohexyl)-2-phenylethanamine
CID 116768003
1-(1-ethoxy-3-methylcyclohexyl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 116768268

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine?
The IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine (CID 116768271) is 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine?
The canonical SMILES for 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine is CCOC1(C(Cc2ccc(I)cc2)NC)CCCC(C)C1.
What is the InChIKey of 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine?
The InChIKey is AJVJJNABEDOIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28INO/c1-4-21-18(11-5-6-14(2)13-18)17(20-3)12-15-7-9-16(19)10-8-15/h7-10,14,17,20H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine?
1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine has a molecular weight of 401.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylcyclohexyl)-2-(4-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 116768271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).