N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine

C16H22BrNS — CID 102830012

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine
SMILESCc1sc(CNC23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C16H22BrNS/c1-10-15(17)5-14(19-10)9-18-16-6-11-2-12(7-16)4-13(3-11)8-16/h5,11-13,18H,2-4,6-9H2,1H3
InChIKeyGQFHILGNCOFYMO-UHFFFAOYSA-N
MW340.33 g/mol
LogP4.88
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine (PubChem CID 102830012) has the molecular formula C16H22BrNS and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine
PubChem CID102830012
Molecular FormulaC16H22BrNS
Molecular Weight340.33 g/mol
Exact Mass339.07
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine
SMILESCc1sc(CNC23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C16H22BrNS/c1-10-15(17)5-14(19-10)9-18-16-6-11-2-12(7-16)4-13(3-11)8-16/h5,11-13,18H,2-4,6-9H2,1H3
InChIKeyGQFHILGNCOFYMO-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine (CID 102830012) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine is Cc1sc(CNC23CC4CC(CC(C4)C2)C3)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine?
The InChIKey is GQFHILGNCOFYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNS/c1-10-15(17)5-14(19-10)9-18-16-6-11-2-12(7-16)4-13(3-11)8-16/h5,11-13,18H,2-4,6-9H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine has a molecular weight of 340.33 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 102830012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).