N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine

C24H29NS — CID 71609850

IUPACN-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine
SMILESCSc1ccccc1-c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H29NS/c1-26-23-5-3-2-4-22(23)21-8-6-17(7-9-21)16-25-24-13-18-10-19(14-24)12-20(11-18)15-24/h2-9,18-20,25H,10-16H2,1H3
InChIKeyJNHBSBKYXGEIED-UHFFFAOYSA-N
MW363.57 g/mol
LogP6.13
Rot. Bonds5

About N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine

N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine (PubChem CID 71609850) has the molecular formula C24H29NS and a molecular weight of 363.57 g/mol. Its IUPAC name is N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine
PubChem CID71609850
Molecular FormulaC24H29NS
Molecular Weight363.57 g/mol
Exact Mass363.20
IUPAC NameN-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine
SMILESCSc1ccccc1-c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H29NS/c1-26-23-5-3-2-4-22(23)21-8-6-17(7-9-21)16-25-24-13-18-10-19(14-24)12-20(11-18)15-24/h2-9,18-20,25H,10-16H2,1H3
InChIKeyJNHBSBKYXGEIED-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine (CID 71609850) is N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine is CSc1ccccc1-c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine?
The InChIKey is JNHBSBKYXGEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NS/c1-26-23-5-3-2-4-22(23)21-8-6-17(7-9-21)16-25-24-13-18-10-19(14-24)12-20(11-18)15-24/h2-9,18-20,25H,10-16H2,1H3.
What are the key properties of N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine?
N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine has a molecular weight of 363.57 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylsulfanylphenyl)phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 71609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).