(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

C22H36IN — CID 67723541

IUPAC(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCC1(C)C2CC[C@@]1(C)CN(CCC1C3CC4CC(C3)CC1(I)C4)C2
InChIInChI=1S/C22H36IN/c1-20(2)18-4-6-21(20,3)14-24(13-18)7-5-19-17-9-15-8-16(10-17)12-22(19,23)11-15/h15-19H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,21-,22?/m0/s1
InChIKeyNHSVFCZFCONJMQ-SVFWYXTNSA-N
MW441.44 g/mol
LogP5.76
Rot. Bonds3

About (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (PubChem CID 67723541) has the molecular formula C22H36IN and a molecular weight of 441.44 g/mol. Its IUPAC name is (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
PubChem CID67723541
Molecular FormulaC22H36IN
Molecular Weight441.44 g/mol
Exact Mass441.19
IUPAC Name(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESCC1(C)C2CC[C@@]1(C)CN(CCC1C3CC4CC(C3)CC1(I)C4)C2
InChIInChI=1S/C22H36IN/c1-20(2)18-4-6-21(20,3)14-24(13-18)7-5-19-17-9-15-8-16(10-17)12-22(19,23)11-15/h15-19H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,21-,22?/m0/s1
InChIKeyNHSVFCZFCONJMQ-SVFWYXTNSA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (CID 67723541) is (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is CC1(C)C2CC[C@@]1(C)CN(CCC1C3CC4CC(C3)CC1(I)C4)C2.
What is the InChIKey of (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The InChIKey is NHSVFCZFCONJMQ-SVFWYXTNSA-N. The full InChI is InChI=1S/C22H36IN/c1-20(2)18-4-6-21(20,3)14-24(13-18)7-5-19-17-9-15-8-16(10-17)12-22(19,23)11-15/h15-19H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,21-,22?/m0/s1.
What are the key properties of (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
(1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane has a molecular weight of 441.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[2-(1-iodo-2-adamantyl)ethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 67723541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).