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

C21H31NO — CID 66726721

IUPAC2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine
SMILESCC(C)Oc1cc(CCN)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO/c1-14(2)23-20-10-15(5-6-22)3-4-19(20)21-11-16-7-17(12-21)9-18(8-16)13-21/h3-4,10,14,16-18H,5-9,11-13,22H2,1-2H3
InChIKeyWGJZHLMJDDWOHO-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.44
Rot. Bonds5

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

2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine (PubChem CID 66726721) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine
PubChem CID66726721
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine
SMILESCC(C)Oc1cc(CCN)ccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO/c1-14(2)23-20-10-15(5-6-22)3-4-19(20)21-11-16-7-17(12-21)9-18(8-16)13-21/h3-4,10,14,16-18H,5-9,11-13,22H2,1-2H3
InChIKeyWGJZHLMJDDWOHO-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine (CID 66726721) is 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine is CC(C)Oc1cc(CCN)ccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine?
The InChIKey is WGJZHLMJDDWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-14(2)23-20-10-15(5-6-22)3-4-19(20)21-11-16-7-17(12-21)9-18(8-16)13-21/h3-4,10,14,16-18H,5-9,11-13,22H2,1-2H3.
What are the key properties of 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine?
2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine has a molecular weight of 313.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-3-propan-2-yloxyphenyl]ethanamine is sourced from PubChem (CID 66726721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).