1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine

C18H25BrN2 — CID 115937764

IUPAC1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine
SMILESCC(NCc1cccc(Br)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BrN2/c1-12(20-11-16-3-2-4-17(19)21-16)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,12-15,20H,5-11H2,1H3
InChIKeyQKXNUJPPPUZBSS-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.54
Rot. Bonds4

About 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine

1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine (PubChem CID 115937764) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine
PubChem CID115937764
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine
SMILESCC(NCc1cccc(Br)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25BrN2/c1-12(20-11-16-3-2-4-17(19)21-16)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,12-15,20H,5-11H2,1H3
InChIKeyQKXNUJPPPUZBSS-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-N-(pyridin-2-ylmethyl)ethanamine;dihydrochloride
CID 163327971
N-[(6-bromo-2-pyridinyl)methyl]-4-methylpentan-2-amine
CID 112581921
(1S)-1-(1-adamantyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 27088604
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 3148505
2-[[1-(1-adamantyl)ethylamino]methyl]aniline
CID 66387822
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine;hydrochloride
CID 18778323
1-(1-adamantyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 43662250
1-(1-adamantyl)-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 75423297
N-[(6-bromo-2-pyridinyl)methyl]hexan-2-amine
CID 112582303
2-[(6-bromo-2-pyridinyl)methylamino]-N-methylpropanamide
CID 112582236
N-[(6-bromo-2-pyridinyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 112582004
N-[(6-bromo-2-pyridinyl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 113357896

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine (CID 115937764) is 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine is CC(NCc1cccc(Br)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine?
The InChIKey is QKXNUJPPPUZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-12(20-11-16-3-2-4-17(19)21-16)18-8-13-5-14(9-18)7-15(6-13)10-18/h2-4,12-15,20H,5-11H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine?
1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine has a molecular weight of 349.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(6-bromo-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 115937764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).