3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide

C16H20BrNO2 — CID 78533747

IUPAC3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccco1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C16H20BrNO2/c17-16-7-11-4-12(8-16)6-15(5-11,10-16)14(19)18-9-13-2-1-3-20-13/h1-3,11-12H,4-10H2,(H,18,19)
InChIKeyYUYGBFWVUCGILK-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.63
Rot. Bonds3

About 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide

3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide (PubChem CID 78533747) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
PubChem CID78533747
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccco1)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C16H20BrNO2/c17-16-7-11-4-12(8-16)6-15(5-11,10-16)14(19)18-9-13-2-1-3-20-13/h1-3,11-12H,4-10H2,(H,18,19)
InChIKeyYUYGBFWVUCGILK-UHFFFAOYSA-N
XLogP3.63
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N'-(3-bromoadamantane-1-carbonyl)furan-2-carbohydrazide
CID 4842706
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]adamantane-1-carboxamide
CID 60532837
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190863
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
1-[(E)-1-(1-adamantyl)ethylideneamino]-3-(furan-2-ylmethyl)urea
CID 95068239
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
N-[4-[2-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobutyl]adamantane-1-carboxamide
CID 24563028

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide (CID 78533747) is 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide is O=C(NCc1ccco1)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide?
The InChIKey is YUYGBFWVUCGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-16-7-11-4-12(8-16)6-15(5-11,10-16)14(19)18-9-13-2-1-3-20-13/h1-3,11-12H,4-10H2,(H,18,19).
What are the key properties of 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide?
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 78533747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).