1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone

C16H27NO3 — CID 15514462

IUPAC1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone
SMILESO=C(CN(CCO)CCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18-19H,1-11H2
InChIKeyYEIASHMMCRQWSU-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.06
Rot. Bonds7

About 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone

1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone (PubChem CID 15514462) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone
PubChem CID15514462
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone
SMILESO=C(CN(CCO)CCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18-19H,1-11H2
InChIKeyYEIASHMMCRQWSU-UHFFFAOYSA-N
XLogP1.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone (CID 15514462) is 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone is O=C(CN(CCO)CCO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone?
The InChIKey is YEIASHMMCRQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c18-3-1-17(2-4-19)11-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,18-19H,1-11H2.
What are the key properties of 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone?
1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone has a molecular weight of 281.40 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[bis(2-hydroxyethyl)amino]ethanone is sourced from PubChem (CID 15514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).