2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine

C18H25BrN2 — CID 105036523

IUPAC2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine
SMILESCC12CC3CC(C1)CC(C(N)Cc1ccc(Br)cn1)(C3)C2
InChIInChI=1S/C18H25BrN2/c1-17-6-12-4-13(7-17)9-18(8-12,11-17)16(20)5-15-3-2-14(19)10-21-15/h2-3,10,12-13,16H,4-9,11,20H2,1H3
InChIKeyLHKUOEREXDBTCY-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.32
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine

2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine (PubChem CID 105036523) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine
PubChem CID105036523
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine
SMILESCC12CC3CC(C1)CC(C(N)Cc1ccc(Br)cn1)(C3)C2
InChIInChI=1S/C18H25BrN2/c1-17-6-12-4-13(7-17)9-18(8-12,11-17)16(20)5-15-3-2-14(19)10-21-15/h2-3,10,12-13,16H,4-9,11,20H2,1H3
InChIKeyLHKUOEREXDBTCY-UHFFFAOYSA-N
XLogP4.32
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine (CID 105036523) is 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine is CC12CC3CC(C1)CC(C(N)Cc1ccc(Br)cn1)(C3)C2.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine?
The InChIKey is LHKUOEREXDBTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-17-6-12-4-13(7-17)9-18(8-12,11-17)16(20)5-15-3-2-14(19)10-21-15/h2-3,10,12-13,16H,4-9,11,20H2,1H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine?
2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine has a molecular weight of 349.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(3-methyl-1-adamantyl)ethanamine is sourced from PubChem (CID 105036523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).