3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine

C17H31N — CID 79999123

IUPAC3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine
SMILESCCC(C)CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H31N/c1-5-13(2)9-18-17-8-14-6-15(3,11-17)10-16(4,7-14)12-17/h13-14,18H,5-12H2,1-4H3
InChIKeyXSHCXGMOSZCYNJ-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.37
Rot. Bonds4

About 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine

3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine (PubChem CID 79999123) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine
PubChem CID79999123
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine
SMILESCCC(C)CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H31N/c1-5-13(2)9-18-17-8-14-6-15(3,11-17)10-16(4,7-14)12-17/h13-14,18H,5-12H2,1-4H3
InChIKeyXSHCXGMOSZCYNJ-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine?
The IUPAC name of 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine (CID 79999123) is 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine.
What is the SMILES notation for 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine?
The canonical SMILES for 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine is CCC(C)CNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine?
The InChIKey is XSHCXGMOSZCYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-5-13(2)9-18-17-8-14-6-15(3,11-17)10-16(4,7-14)12-17/h13-14,18H,5-12H2,1-4H3.
What are the key properties of 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine?
3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine has a molecular weight of 249.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine is sourced from PubChem (CID 79999123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).