1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride

C16H27ClNO2- — CID 21235387

IUPAC1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
SMILESCOCCNC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H27NO2.ClH/c1-11(17-3-4-19-2)15(18)16-8-12-5-13(9-16)7-14(6-12)10-16;/h11-14,17H,3-10H2,1-2H3;1H/p-1
InChIKeyFDAWPJHBPXAALC-UHFFFAOYSA-M
MW300.85 g/mol
LogP-0.60
Rot. Bonds6

About 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride

1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride (PubChem CID 21235387) has the molecular formula C16H27ClNO2- and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
PubChem CID21235387
Molecular FormulaC16H27ClNO2-
Molecular Weight300.85 g/mol
Exact Mass300.17
IUPAC Name1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
SMILESCOCCNC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C16H27NO2.ClH/c1-11(17-3-4-19-2)15(18)16-8-12-5-13(9-16)7-14(6-12)10-16;/h11-14,17H,3-10H2,1-2H3;1H/p-1
InChIKeyFDAWPJHBPXAALC-UHFFFAOYSA-M
XLogP-0.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 2941897
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
N-(3-methoxypropyl)adamantane-1-carboxamide
CID 2805242
N-(2-methoxyethoxy)adamantane-1-carboxamide
CID 110642715
N-[1-(1-adamantyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119675316
1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
CID 53351420
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(2R)-2-(2-methoxyethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7437225
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790
N-[(2S)-1-[2-[[(2R)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9367467

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride?
The IUPAC name of 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride (CID 21235387) is 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride.
What is the SMILES notation for 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride?
The canonical SMILES for 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride is COCCNC(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-].
What is the InChIKey of 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride?
The InChIKey is FDAWPJHBPXAALC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27NO2.ClH/c1-11(17-3-4-19-2)15(18)16-8-12-5-13(9-16)7-14(6-12)10-16;/h11-14,17H,3-10H2,1-2H3;1H/p-1.
What are the key properties of 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride?
1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride has a molecular weight of 300.85 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride is sourced from PubChem (CID 21235387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).