1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate

C40H53BrF2N2O4 — CID 160859198

IUPAC1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1.NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26FNO2.C11H19N.C9H8BrFO2/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;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-3,7,13-15,22H,4-6,8-12H2,1H3;8-10H,1-7,12H2;2-4H,5H2,1H3
InChIKeySKGKROOGAQJOLR-UHFFFAOYSA-N
MW743.77 g/mol
LogP8.59
Rot. Bonds8

About 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate

1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate (PubChem CID 160859198) has the molecular formula C40H53BrF2N2O4 and a molecular weight of 743.77 g/mol. Its IUPAC name is 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate.

Molecular Properties

Compound Name1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
PubChem CID160859198
Molecular FormulaC40H53BrF2N2O4
Molecular Weight743.77 g/mol
Exact Mass742.32
IUPAC Name1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1.NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26FNO2.C11H19N.C9H8BrFO2/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;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-3,7,13-15,22H,4-6,8-12H2,1H3;8-10H,1-7,12H2;2-4H,5H2,1H3
InChIKeySKGKROOGAQJOLR-UHFFFAOYSA-N
XLogP8.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
adamantan-1-amine;methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate;hydrochloride
CID 159043857
4-[(1-adamantylmethylamino)methyl]-3-fluoro-N-hydroxybenzamide
CID 135357607
methyl 4-[(1-adamantylamino)methyl]-3-fluorobenzoate
CID 134584699
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluorobenzoate
CID 153453882
methyl 4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluorobenzoate
CID 135357616
1-(2-fluoro-4-propan-2-ylphenyl)-N-(1-tricyclo[3.3.1.03,7]nonanylmethyl)methanamine
CID 153419464
4-[[2-(1-adamantyl)ethylamino]methyl]-3-fluoro-N-hydroxybenzamide
CID 153453877
methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
CID 148952862
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
methyl 4-[1-(aminomethyl)cyclopropyl]-3-fluorobenzoate
CID 117319477
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate?
The IUPAC name of 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate (CID 160859198) is 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate.
What is the SMILES notation for 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate?
The canonical SMILES for 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate is COC(=O)c1ccc(CBr)c(F)c1.COC(=O)c1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(F)c1.NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate?
The InChIKey is SKGKROOGAQJOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2.C11H19N.C9H8BrFO2/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;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-3,7,13-15,22H,4-6,8-12H2,1H3;8-10H,1-7,12H2;2-4H,5H2,1H3.
What are the key properties of 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate?
1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate has a molecular weight of 743.77 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethanamine;methyl 4-[(1-adamantylmethylamino)methyl]-3-fluorobenzoate;methyl 4-(bromomethyl)-3-fluorobenzoate is sourced from PubChem (CID 160859198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).