1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine

C23H32BrNO2 — CID 4715787

IUPAC1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1c(Br)cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32BrNO2/c1-4-5-27-22-20(24)9-19(10-21(22)26-3)14-25-15(2)23-11-16-6-17(12-23)8-18(7-16)13-23/h4,9-10,15-18,25H,1,5-8,11-14H2,2-3H3
InChIKeyDAFRVSKAYITVMD-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.72
Rot. Bonds8

About 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine

1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 4715787) has the molecular formula C23H32BrNO2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID4715787
Molecular FormulaC23H32BrNO2
Molecular Weight434.42 g/mol
Exact Mass433.16
IUPAC Name1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1c(Br)cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H32BrNO2/c1-4-5-27-22-20(24)9-19(10-21(22)26-3)14-25-15(2)23-11-16-6-17(12-23)8-18(7-16)13-23/h4,9-10,15-18,25H,1,5-8,11-14H2,2-3H3
InChIKeyDAFRVSKAYITVMD-UHFFFAOYSA-N
XLogP5.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
CID 4715795
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537
(1R)-1-(1-adamantyl)-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 40722253
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
1-(1-adamantyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 4717148
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
1-(1-adamantyl)-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 19615238
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine (CID 4715787) is 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1c(Br)cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is DAFRVSKAYITVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO2/c1-4-5-27-22-20(24)9-19(10-21(22)26-3)14-25-15(2)23-11-16-6-17(12-23)8-18(7-16)13-23/h4,9-10,15-18,25H,1,5-8,11-14H2,2-3H3.
What are the key properties of 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine?
1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 434.42 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 4715787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).