butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate

C18H31NO2 — CID 79999365

IUPACbutyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate
SMILESCCCCOC(=O)CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-4-5-6-21-15(20)10-19-18-9-14-7-16(2,12-18)11-17(3,8-14)13-18/h14,19H,4-13H2,1-3H3
InChIKeyKQXMJOZFZIFVMX-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.67
Rot. Bonds6

About butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate

butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate (PubChem CID 79999365) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate
PubChem CID79999365
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Namebutyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate
SMILESCCCCOC(=O)CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-4-5-6-21-15(20)10-19-18-9-14-7-16(2,12-18)11-17(3,8-14)13-18/h14,19H,4-13H2,1-3H3
InChIKeyKQXMJOZFZIFVMX-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.67
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

3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-(3,5-dimethyl-1-adamantyl)propanamide
CID 172598055
N-(2,3-dichloroprop-2-enyl)-3,5-dimethyladamantan-1-amine
CID 79997830
N-(cyclopropylmethyl)-3,5-dimethyladamantan-1-amine
CID 79998469
butyl 2-(methylamino)acetate;methane
CID 157477406
N-(3,5-dimethyl-1-adamantyl)-2-iodoacetamide
CID 4606569
4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
CID 71514006
methyl 3-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbutanoate
CID 103740781
butyl 2-(cyclooctylamino)acetate
CID 54917785
butyl 2-(3-methylazetidin-3-yl)oxyacetate
CID 102658378
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl 3-methylazetidine-3-carboxylate
CID 174909685
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate?
The IUPAC name of butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate (CID 79999365) is butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate is CCCCOC(=O)CNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate?
The InChIKey is KQXMJOZFZIFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-5-6-21-15(20)10-19-18-9-14-7-16(2,12-18)11-17(3,8-14)13-18/h14,19H,4-13H2,1-3H3.
What are the key properties of butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate?
butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate has a molecular weight of 293.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dimethyl-1-adamantyl)amino]acetate is sourced from PubChem (CID 79999365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).