N-(1-adamantyl)-2-chloropropanamide

C13H20ClNO — CID 3781076

IUPACN-(1-adamantyl)-2-chloropropanamide
SMILESCC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20ClNO/c1-8(14)12(16)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyKRVLFNQJYFFTEL-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.70
Rot. Bonds2

About N-(1-adamantyl)-2-chloropropanamide

N-(1-adamantyl)-2-chloropropanamide (PubChem CID 3781076) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloropropanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-chloropropanamide
PubChem CID3781076
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-(1-adamantyl)-2-chloropropanamide
SMILESCC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20ClNO/c1-8(14)12(16)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,15,16)
InChIKeyKRVLFNQJYFFTEL-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-adamantyl)-2-chloropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-chloropropanamide?
The IUPAC name of N-(1-adamantyl)-2-chloropropanamide (CID 3781076) is N-(1-adamantyl)-2-chloropropanamide.
What is the SMILES notation for N-(1-adamantyl)-2-chloropropanamide?
The canonical SMILES for N-(1-adamantyl)-2-chloropropanamide is CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-chloropropanamide?
The InChIKey is KRVLFNQJYFFTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-8(14)12(16)15-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,15,16).
What are the key properties of N-(1-adamantyl)-2-chloropropanamide?
N-(1-adamantyl)-2-chloropropanamide has a molecular weight of 241.76 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-chloropropanamide is sourced from PubChem (CID 3781076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).