2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide

C15H24BrNO — CID 80658944

IUPAC2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide
SMILESCN(CCBr)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-17(3-2-16)14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-10H2,1H3
InChIKeyTTXNSEQBDBJLOC-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.45
Rot. Bonds4

About 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide

2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide (PubChem CID 80658944) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide
PubChem CID80658944
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide
SMILESCN(CCBr)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-17(3-2-16)14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-10H2,1H3
InChIKeyTTXNSEQBDBJLOC-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 78909540
2-[[2-(1-adamantyl)acetyl]-methylamino]acetic acid
CID 43169963
2-[3-[2-(dimethylamino)-2-oxoethyl]-1-adamantyl]-N,N-dimethylacetamide
CID 2882420
3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
CID 119362474
2-(1-adamantyl)-N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555837
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-(1-adamantyl)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119442602
N-(1-adamantylmethyl)-N-methylbutanamide
CID 60682666
2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide
CID 46992355
2-(1-adamantyl)-N-(1-bromo-2-methylpropan-2-yl)acetamide
CID 113274075
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
2-(1-adamantyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 46999032

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide (CID 80658944) is 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide is CN(CCBr)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide?
The InChIKey is TTXNSEQBDBJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-17(3-2-16)14(18)10-15-7-11-4-12(8-15)6-13(5-11)9-15/h11-13H,2-10H2,1H3.
What are the key properties of 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide?
2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide has a molecular weight of 314.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-bromoethyl)-N-methylacetamide is sourced from PubChem (CID 80658944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).