N-(3-chloropropyl)adamantan-1-amine

C13H22ClN — CID 154161739

IUPACN-(3-chloropropyl)adamantan-1-amine
SMILESClCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22ClN/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1-9H2
InChIKeyFIDWFOYDNLWRAM-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.17
Rot. Bonds4

About N-(3-chloropropyl)adamantan-1-amine

N-(3-chloropropyl)adamantan-1-amine (PubChem CID 154161739) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is N-(3-chloropropyl)adamantan-1-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)adamantan-1-amine
PubChem CID154161739
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC NameN-(3-chloropropyl)adamantan-1-amine
SMILESClCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22ClN/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1-9H2
InChIKeyFIDWFOYDNLWRAM-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)adamantan-1-amine?
The IUPAC name of N-(3-chloropropyl)adamantan-1-amine (CID 154161739) is N-(3-chloropropyl)adamantan-1-amine.
What is the SMILES notation for N-(3-chloropropyl)adamantan-1-amine?
The canonical SMILES for N-(3-chloropropyl)adamantan-1-amine is ClCCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(3-chloropropyl)adamantan-1-amine?
The InChIKey is FIDWFOYDNLWRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1-9H2.
What are the key properties of N-(3-chloropropyl)adamantan-1-amine?
N-(3-chloropropyl)adamantan-1-amine has a molecular weight of 227.78 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)adamantan-1-amine is sourced from PubChem (CID 154161739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).