N-(2-chloroethyl)adamantane-2-carboxamide

C13H20ClNO — CID 81095776

IUPACN-(2-chloroethyl)adamantane-2-carboxamide
SMILESO=C(NCCCl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20ClNO/c14-1-2-15-13(16)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,15,16)
InChIKeyMFJXEDWNRPNVOT-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.41
Rot. Bonds3

About N-(2-chloroethyl)adamantane-2-carboxamide

N-(2-chloroethyl)adamantane-2-carboxamide (PubChem CID 81095776) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-(2-chloroethyl)adamantane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)adamantane-2-carboxamide
PubChem CID81095776
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-(2-chloroethyl)adamantane-2-carboxamide
SMILESO=C(NCCCl)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20ClNO/c14-1-2-15-13(16)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,15,16)
InChIKeyMFJXEDWNRPNVOT-UHFFFAOYSA-N
XLogP2.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)adamantane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)adamantane-2-carboxamide (CID 81095776) is N-(2-chloroethyl)adamantane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)adamantane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)adamantane-2-carboxamide is O=C(NCCCl)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-chloroethyl)adamantane-2-carboxamide?
The InChIKey is MFJXEDWNRPNVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c14-1-2-15-13(16)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7H2,(H,15,16).
What are the key properties of N-(2-chloroethyl)adamantane-2-carboxamide?
N-(2-chloroethyl)adamantane-2-carboxamide has a molecular weight of 241.76 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)adamantane-2-carboxamide is sourced from PubChem (CID 81095776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).