N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide

C18H30BrNO — CID 106254968

IUPACN-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30BrNO/c1-3-18(4-2,10-19)11-20-17(21)16-14-6-12-5-13(8-14)9-15(16)7-12/h12-16H,3-11H2,1-2H3,(H,20,21)
InChIKeyQLNJBFWNFXRFTR-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.38
Rot. Bonds6

About N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide

N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide (PubChem CID 106254968) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide
PubChem CID106254968
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30BrNO/c1-3-18(4-2,10-19)11-20-17(21)16-14-6-12-5-13(8-14)9-15(16)7-12/h12-16H,3-11H2,1-2H3,(H,20,21)
InChIKeyQLNJBFWNFXRFTR-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Adamantan-1-yl-N-decyl-acetamide
CID 11382033
2-(3-bromo-1-adamantyl)-N-cyclopentylacetamide
CID 3432018
N-(3,7-dimethyloctyl)adamantane-2-carboxamide
CID 162661126
Octahydro-1,6-methano-naphthalene-1-carboxylic acid butylamide
CID 516776
Octahydro-1,6-methano-naphthalene-1-carboxylic acid cyclohexylamide
CID 516777
N-butyladamantane-1-carboxamide
CID 585486
N-(3,7-dimethyloctyl)adamantane-1-carboxamide
CID 162672826
3,5,7-trimethyl-N-propyl-1-adamantanecarboxamide
CID 2886178
2-(1-adamantyl)-2-bromo-N-cyclohexylacetamide
CID 4156760
N-(4-fluoro-3-methylbutyl)adamantane-1-carboxamide
CID 177852059
N-propyladamantane-1-carboxamide
CID 2903179
N-[2-(dimethylamino)ethyl](3-bromo-5,8-dimethyladamantanyl)carboxamide
CID 4636026

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide (CID 106254968) is N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide is CCC(CC)(CBr)CNC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide?
The InChIKey is QLNJBFWNFXRFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-3-18(4-2,10-19)11-20-17(21)16-14-6-12-5-13(8-14)9-15(16)7-12/h12-16H,3-11H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide?
N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]adamantane-2-carboxamide is sourced from PubChem (CID 106254968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).