N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide

C17H28ClNO — CID 114304488

IUPACN-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
SMILESCCC(CC)(CCl)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28ClNO/c1-3-17(4-2,11-18)19-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,19,20)
InChIKeyAPDDOORIWAGCLK-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.12
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide

N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide (PubChem CID 114304488) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
PubChem CID114304488
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
SMILESCCC(CC)(CCl)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H28ClNO/c1-3-17(4-2,11-18)19-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,19,20)
InChIKeyAPDDOORIWAGCLK-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.12
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-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
CID 107867700
N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003252
N-(1-bromo-2-methylpropan-2-yl)adamantane-1-carboxamide
CID 114307951
N-(2-methylbutan-2-ylcarbamothioyl)adamantane-1-carboxamide
CID 54787722
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
1-(1-adamantyl)-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]urea
CID 107866668
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107867488
N'-butanoyladamantane-1-carbohydrazide
CID 24538351
1-(1-adamantyl)-2-chloroethanone
CID 12824145
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18118534
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
N-[3-(dimethylamino)-2,2-dimethylpropyl]adamantane-1-carboxamide
CID 134008139

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide (CID 114304488) is N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide is CCC(CC)(CCl)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide?
The InChIKey is APDDOORIWAGCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-3-17(4-2,11-18)19-15(20)16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide has a molecular weight of 297.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 114304488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).