N-(2,4,6-trichlorophenyl)adamantan-2-amine

C16H18Cl3N — CID 43621697

IUPACN-(2,4,6-trichlorophenyl)adamantan-2-amine
SMILESClc1cc(Cl)c(NC2C3CC4CC(C3)CC2C4)c(Cl)c1
InChIInChI=1S/C16H18Cl3N/c17-12-6-13(18)16(14(19)7-12)20-15-10-2-8-1-9(4-10)5-11(15)3-8/h6-11,15,20H,1-5H2
InChIKeyHRLCSORPBCCWJB-UHFFFAOYSA-N
MW330.69 g/mol
LogP5.88
Rot. Bonds2

About N-(2,4,6-trichlorophenyl)adamantan-2-amine

N-(2,4,6-trichlorophenyl)adamantan-2-amine (PubChem CID 43621697) has the molecular formula C16H18Cl3N and a molecular weight of 330.69 g/mol. Its IUPAC name is N-(2,4,6-trichlorophenyl)adamantan-2-amine.

Molecular Properties

Compound NameN-(2,4,6-trichlorophenyl)adamantan-2-amine
PubChem CID43621697
Molecular FormulaC16H18Cl3N
Molecular Weight330.69 g/mol
Exact Mass329.05
IUPAC NameN-(2,4,6-trichlorophenyl)adamantan-2-amine
SMILESClc1cc(Cl)c(NC2C3CC4CC(C3)CC2C4)c(Cl)c1
InChIInChI=1S/C16H18Cl3N/c17-12-6-13(18)16(14(19)7-12)20-15-10-2-8-1-9(4-10)5-11(15)3-8/h6-11,15,20H,1-5H2
InChIKeyHRLCSORPBCCWJB-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,6-trichlorophenyl)adamantan-2-amine?
The IUPAC name of N-(2,4,6-trichlorophenyl)adamantan-2-amine (CID 43621697) is N-(2,4,6-trichlorophenyl)adamantan-2-amine.
What is the SMILES notation for N-(2,4,6-trichlorophenyl)adamantan-2-amine?
The canonical SMILES for N-(2,4,6-trichlorophenyl)adamantan-2-amine is Clc1cc(Cl)c(NC2C3CC4CC(C3)CC2C4)c(Cl)c1.
What is the InChIKey of N-(2,4,6-trichlorophenyl)adamantan-2-amine?
The InChIKey is HRLCSORPBCCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3N/c17-12-6-13(18)16(14(19)7-12)20-15-10-2-8-1-9(4-10)5-11(15)3-8/h6-11,15,20H,1-5H2.
What are the key properties of N-(2,4,6-trichlorophenyl)adamantan-2-amine?
N-(2,4,6-trichlorophenyl)adamantan-2-amine has a molecular weight of 330.69 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,6-trichlorophenyl)adamantan-2-amine is sourced from PubChem (CID 43621697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).