2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol

C17H34INO2 — CID 138519679

IUPAC2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol
SMILESCCC(I)CCC(C)N(CCO)CC1CCC(OC)CC1
InChIInChI=1S/C17H34INO2/c1-4-16(18)8-5-14(2)19(11-12-20)13-15-6-9-17(21-3)10-7-15/h14-17,20H,4-13H2,1-3H3
InChIKeyGIOHLMSLYOTQHS-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.87
Rot. Bonds10

About 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol

2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol (PubChem CID 138519679) has the molecular formula C17H34INO2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol
PubChem CID138519679
Molecular FormulaC17H34INO2
Molecular Weight411.37 g/mol
Exact Mass411.16
IUPAC Name2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol
SMILESCCC(I)CCC(C)N(CCO)CC1CCC(OC)CC1
InChIInChI=1S/C17H34INO2/c1-4-16(18)8-5-14(2)19(11-12-20)13-15-6-9-17(21-3)10-7-15/h14-17,20H,4-13H2,1-3H3
InChIKeyGIOHLMSLYOTQHS-UHFFFAOYSA-N
XLogP3.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.87
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 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol?
The IUPAC name of 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol (CID 138519679) is 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol?
The canonical SMILES for 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol is CCC(I)CCC(C)N(CCO)CC1CCC(OC)CC1.
What is the InChIKey of 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol?
The InChIKey is GIOHLMSLYOTQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34INO2/c1-4-16(18)8-5-14(2)19(11-12-20)13-15-6-9-17(21-3)10-7-15/h14-17,20H,4-13H2,1-3H3.
What are the key properties of 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol?
2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol has a molecular weight of 411.37 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodoheptan-2-yl-[(4-methoxycyclohexyl)methyl]amino]ethanol is sourced from PubChem (CID 138519679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).