N-(4-chlorobut-2-ynyl)adamantan-1-amine

C14H20ClN — CID 154132823

IUPACN-(4-chlorobut-2-ynyl)adamantan-1-amine
SMILESClCC#CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20ClN/c15-3-1-2-4-16-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,16H,3-10H2
InChIKeyAWHKHEYKGZVGKE-UHFFFAOYSA-N
MW237.77 g/mol
LogP2.79
Rot. Bonds2

About N-(4-chlorobut-2-ynyl)adamantan-1-amine

N-(4-chlorobut-2-ynyl)adamantan-1-amine (PubChem CID 154132823) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is N-(4-chlorobut-2-ynyl)adamantan-1-amine.

Molecular Properties

Compound NameN-(4-chlorobut-2-ynyl)adamantan-1-amine
PubChem CID154132823
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC NameN-(4-chlorobut-2-ynyl)adamantan-1-amine
SMILESClCC#CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20ClN/c15-3-1-2-4-16-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,16H,3-10H2
InChIKeyAWHKHEYKGZVGKE-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-ynyl)adamantan-1-amine?
The IUPAC name of N-(4-chlorobut-2-ynyl)adamantan-1-amine (CID 154132823) is N-(4-chlorobut-2-ynyl)adamantan-1-amine.
What is the SMILES notation for N-(4-chlorobut-2-ynyl)adamantan-1-amine?
The canonical SMILES for N-(4-chlorobut-2-ynyl)adamantan-1-amine is ClCC#CCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(4-chlorobut-2-ynyl)adamantan-1-amine?
The InChIKey is AWHKHEYKGZVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c15-3-1-2-4-16-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,16H,3-10H2.
What are the key properties of N-(4-chlorobut-2-ynyl)adamantan-1-amine?
N-(4-chlorobut-2-ynyl)adamantan-1-amine has a molecular weight of 237.77 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-ynyl)adamantan-1-amine is sourced from PubChem (CID 154132823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).