1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine

C27H32BrCl2NO2 — CID 4722537

IUPAC1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32BrCl2NO2/c1-16(27-11-17-5-18(12-27)7-19(6-17)13-27)31-14-20-8-23(28)26(25(9-20)32-2)33-15-21-3-4-22(29)10-24(21)30/h3-4,8-10,16-19,31H,5-7,11-15H2,1-2H3
InChIKeyNRBSDDZOMVPAIJ-UHFFFAOYSA-N
MW553.37 g/mol
LogP8.04
Rot. Bonds8

About 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine

1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (PubChem CID 4722537) has the molecular formula C27H32BrCl2NO2 and a molecular weight of 553.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
PubChem CID4722537
Molecular FormulaC27H32BrCl2NO2
Molecular Weight553.37 g/mol
Exact Mass551.10
IUPAC Name1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
SMILESCOc1cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H32BrCl2NO2/c1-16(27-11-17-5-18(12-27)7-19(6-17)13-27)31-14-20-8-23(28)26(25(9-20)32-2)33-15-21-3-4-22(29)10-24(21)30/h3-4,8-10,16-19,31H,5-7,11-15H2,1-2H3
InChIKeyNRBSDDZOMVPAIJ-UHFFFAOYSA-N
XLogP8.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine with MolForge

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Related Compounds

(1S)-1-(1-adamantyl)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]ethanamine
CID 40721628
1-(1-adamantyl)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 4715787
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4187923

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine (CID 4722537) is 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is COc1cc(CNC(C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
The InChIKey is NRBSDDZOMVPAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrCl2NO2/c1-16(27-11-17-5-18(12-27)7-19(6-17)13-27)31-14-20-8-23(28)26(25(9-20)32-2)33-15-21-3-4-22(29)10-24(21)30/h3-4,8-10,16-19,31H,5-7,11-15H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine?
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine has a molecular weight of 553.37 g/mol, XLogP of 8.04, 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-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 4722537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).