1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine

C26H30Cl3NO — CID 4187923

IUPAC1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCC(NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30Cl3NO/c1-16(26-11-17-6-18(12-26)8-19(7-17)13-26)30-14-21-9-22(27)10-24(29)25(21)31-15-20-4-2-3-5-23(20)28/h2-5,9-10,16-19,30H,6-8,11-15H2,1H3
InChIKeyQMOCOBNTALFMEO-UHFFFAOYSA-N
MW478.89 g/mol
LogP7.92
Rot. Bonds7

About 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine

1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 4187923) has the molecular formula C26H30Cl3NO and a molecular weight of 478.89 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID4187923
Molecular FormulaC26H30Cl3NO
Molecular Weight478.89 g/mol
Exact Mass477.14
IUPAC Name1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCC(NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30Cl3NO/c1-16(26-11-17-6-18(12-26)8-19(7-17)13-26)30-14-21-9-22(27)10-24(29)25(21)31-15-20-4-2-3-5-23(20)28/h2-5,9-10,16-19,30H,6-8,11-15H2,1H3
InChIKeyQMOCOBNTALFMEO-UHFFFAOYSA-N
XLogP7.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 40721680
1-(1-adamantyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine
CID 4717144
(1S)-1-(1-adamantyl)-N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 27209522
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126126336
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]adamantan-1-amine
CID 4722272
1-(1-adamantyl)-N-[(3-chloro-4-ethoxyphenyl)methyl]ethanamine
CID 17156992
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 4721676
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine (CID 4187923) is 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine is CC(NCc1cc(Cl)cc(Cl)c1OCc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is QMOCOBNTALFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl3NO/c1-16(26-11-17-6-18(12-26)8-19(7-17)13-26)30-14-21-9-22(27)10-24(29)25(21)31-15-20-4-2-3-5-23(20)28/h2-5,9-10,16-19,30H,6-8,11-15H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 478.89 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 4187923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).