methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate

C20H26BrNO2 — CID 146371286

IUPACmethyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C20H26BrNO2/c1-24-19(23)16-2-3-17(18(21)7-16)11-22-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,22H,4-6,8-12H2,1H3
InChIKeyQYKATUVOMDZUNE-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate

methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate (PubChem CID 146371286) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
PubChem CID146371286
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Namemethyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
SMILESCOC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C20H26BrNO2/c1-24-19(23)16-2-3-17(18(21)7-16)11-22-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,22H,4-6,8-12H2,1H3
InChIKeyQYKATUVOMDZUNE-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
CID 160859198
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
4-[(1-adamantylmethylamino)methyl]-3-fluoro-N-hydroxybenzamide
CID 135357607
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzoate
CID 102766551

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate?
The IUPAC name of methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate (CID 146371286) is methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate.
What is the SMILES notation for methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate?
The canonical SMILES for methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate is COC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(Br)c1.
What is the InChIKey of methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate?
The InChIKey is QYKATUVOMDZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-24-19(23)16-2-3-17(18(21)7-16)11-22-12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,22H,4-6,8-12H2,1H3.
What are the key properties of methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate?
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate has a molecular weight of 392.34 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate is sourced from PubChem (CID 146371286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).