2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide

C17H27Cl2NO — CID 107867700

IUPAC2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
SMILESCCC(CCl)(CCl)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27Cl2NO/c1-2-17(10-18,11-19)20-15(21)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h12-14H,2-11H2,1H3,(H,20,21)
InChIKeyUMLLHWUZHGJDCB-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.34
Rot. Bonds6

About 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide

2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide (PubChem CID 107867700) has the molecular formula C17H27Cl2NO and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
PubChem CID107867700
Molecular FormulaC17H27Cl2NO
Molecular Weight332.32 g/mol
Exact Mass331.15
IUPAC Name2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
SMILESCCC(CCl)(CCl)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27Cl2NO/c1-2-17(10-18,11-19)20-15(21)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h12-14H,2-11H2,1H3,(H,20,21)
InChIKeyUMLLHWUZHGJDCB-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.34
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

N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
CID 114304488
2-(1-adamantyl)-N-(1-bromo-3-methylpentan-3-yl)acetamide
CID 106168897
2-(1-adamantyl)-N-(1-bromo-2-methylpropan-2-yl)acetamide
CID 113274075
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
2-(1-adamantyl)-N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)acetamide
CID 79989120
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150
2-(1-adamantyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 51163037
2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
CID 114758033
N,2-bis(1-adamantyl)acetamide
CID 3906383
N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003252
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108539787
2-(1-adamantyl)-N-[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]acetamide
CID 108559979

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide (CID 107867700) is 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide is CCC(CCl)(CCl)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide?
The InChIKey is UMLLHWUZHGJDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO/c1-2-17(10-18,11-19)20-15(21)9-16-6-12-3-13(7-16)5-14(4-12)8-16/h12-14H,2-11H2,1H3,(H,20,21).
What are the key properties of 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide?
2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide has a molecular weight of 332.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide is sourced from PubChem (CID 107867700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).