N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C17H28N4 — CID 43703263

IUPACN-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NC(C)C12CC3CC(CC(C3)C1)C2)c1nncn1C
InChIInChI=1S/C17H28N4/c1-11(16-20-18-10-21(16)3)19-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h10-15,19H,4-9H2,1-3H3
InChIKeySSYYIHUUKQCQRA-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.07
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 43703263) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID43703263
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NC(C)C12CC3CC(CC(C3)C1)C2)c1nncn1C
InChIInChI=1S/C17H28N4/c1-11(16-20-18-10-21(16)3)19-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h10-15,19H,4-9H2,1-3H3
InChIKeySSYYIHUUKQCQRA-UHFFFAOYSA-N
XLogP3.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 43703263) is N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NC(C)C12CC3CC(CC(C3)C1)C2)c1nncn1C.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is SSYYIHUUKQCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-11(16-20-18-10-21(16)3)19-12(2)17-7-13-4-14(8-17)6-15(5-13)9-17/h10-15,19H,4-9H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 288.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 43703263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).