2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride

C21H31ClN2O2 — CID 2962420

IUPAC2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCC(NCc1ccc(OCC(N)=O)cc1)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-14(21-9-16-6-17(10-21)8-18(7-16)11-21)23-12-15-2-4-19(5-3-15)25-13-20(22)24;/h2-5,14,16-18,23H,6-13H2,1H3,(H2,22,24);1H
InChIKeyBUWQOEKMJWPCQD-UHFFFAOYSA-N
MW378.94 g/mol
LogP3.67
Rot. Bonds7

About 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride

2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride (PubChem CID 2962420) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
PubChem CID2962420
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
SMILESCC(NCc1ccc(OCC(N)=O)cc1)C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-14(21-9-16-6-17(10-21)8-18(7-16)11-21)23-12-15-2-4-19(5-3-15)25-13-20(22)24;/h2-5,14,16-18,23H,6-13H2,1H3,(H2,22,24);1H
InChIKeyBUWQOEKMJWPCQD-UHFFFAOYSA-N
XLogP3.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride (CID 2962420) is 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride is CC(NCc1ccc(OCC(N)=O)cc1)C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
The InChIKey is BUWQOEKMJWPCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.ClH/c1-14(21-9-16-6-17(10-21)8-18(7-16)11-21)23-12-15-2-4-19(5-3-15)25-13-20(22)24;/h2-5,14,16-18,23H,6-13H2,1H3,(H2,22,24);1H.
What are the key properties of 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride?
2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride has a molecular weight of 378.94 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(1-adamantyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 2962420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).