2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine

C22H33NO — CID 66726682

IUPAC2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC(C)C)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO/c1-15(2)24-21-5-4-16(6-7-23-3)11-20(21)22-12-17-8-18(13-22)10-19(9-17)14-22/h4-5,11,15,17-19,23H,6-10,12-14H2,1-3H3
InChIKeyBSUAYKLJLMRUNW-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.70
Rot. Bonds6

About 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine

2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine (PubChem CID 66726682) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine
PubChem CID66726682
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine
SMILESCNCCc1ccc(OC(C)C)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H33NO/c1-15(2)24-21-5-4-16(6-7-23-3)11-20(21)22-12-17-8-18(13-22)10-19(9-17)14-22/h4-5,11,15,17-19,23H,6-10,12-14H2,1-3H3
InChIKeyBSUAYKLJLMRUNW-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine?
The IUPAC name of 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine (CID 66726682) is 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine?
The canonical SMILES for 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine is CNCCc1ccc(OC(C)C)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine?
The InChIKey is BSUAYKLJLMRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-15(2)24-21-5-4-16(6-7-23-3)11-20(21)22-12-17-8-18(13-22)10-19(9-17)14-22/h4-5,11,15,17-19,23H,6-10,12-14H2,1-3H3.
What are the key properties of 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine?
2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine has a molecular weight of 327.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-propan-2-yloxyphenyl]-N-methylethanamine is sourced from PubChem (CID 66726682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).