1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride

C17H29ClNO2- — CID 53351420

IUPAC1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
SMILESCC(OCCN(C)C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C17H29NO2.ClH/c1-12(20-5-4-18(2)3)16(19)17-9-13-6-14(10-17)8-15(7-13)11-17;/h12-15H,4-11H2,1-3H3;1H/p-1
InChIKeyMGXHIJHDKANINU-UHFFFAOYSA-M
MW314.88 g/mol
LogP-0.26
Rot. Bonds6

About 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride

1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride (PubChem CID 53351420) has the molecular formula C17H29ClNO2- and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
PubChem CID53351420
Molecular FormulaC17H29ClNO2-
Molecular Weight314.88 g/mol
Exact Mass314.19
IUPAC Name1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
SMILESCC(OCCN(C)C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-]
InChIInChI=1S/C17H29NO2.ClH/c1-12(20-5-4-18(2)3)16(19)17-9-13-6-14(10-17)8-15(7-13)11-17;/h12-15H,4-11H2,1-3H3;1H/p-1
InChIKeyMGXHIJHDKANINU-UHFFFAOYSA-M
XLogP-0.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
CID 21205610
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
1-(1-adamantyl)-2-(2-methoxyethylamino)propan-1-one chloride
CID 21235387
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
N-[2-(dimethylamino)ethyl]adamantane-1-carboxamide
CID 3041449
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047
N-(3-amino-4-methylpentyl)-N-methyladamantane-1-carboxamide;hydrochloride
CID 119659923
(3R,6R)-N-[2-(dimethylamino)ethyl]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6345940
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride?
The IUPAC name of 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride (CID 53351420) is 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride.
What is the SMILES notation for 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride?
The canonical SMILES for 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride is CC(OCCN(C)C)C(=O)C12CC3CC(CC(C3)C1)C2.[Cl-].
What is the InChIKey of 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride?
The InChIKey is MGXHIJHDKANINU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29NO2.ClH/c1-12(20-5-4-18(2)3)16(19)17-9-13-6-14(10-17)8-15(7-13)11-17;/h12-15H,4-11H2,1-3H3;1H/p-1.
What are the key properties of 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride?
1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride has a molecular weight of 314.88 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride is sourced from PubChem (CID 53351420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).