1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

C26H31Cl2NO — CID 4566164

IUPAC1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31Cl2NO/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)29-15-18-5-7-22(8-6-18)30-16-23-24(27)3-2-4-25(23)28/h2-8,17,19-21,29H,9-16H2,1H3
InChIKeyBSVQZDXYLITYTK-UHFFFAOYSA-N
MW444.45 g/mol
LogP7.27
Rot. Bonds7

About 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 4566164) has the molecular formula C26H31Cl2NO and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID4566164
Molecular FormulaC26H31Cl2NO
Molecular Weight444.45 g/mol
Exact Mass443.18
IUPAC Name1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31Cl2NO/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)29-15-18-5-7-22(8-6-18)30-16-23-24(27)3-2-4-25(23)28/h2-8,17,19-21,29H,9-16H2,1H3
InChIKeyBSVQZDXYLITYTK-UHFFFAOYSA-N
XLogP7.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
(1S)-1-(1-adamantyl)-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 27209609
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39443756
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 7929651
(1S)-1-(1-adamantyl)-N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]ethanamine
CID 27209522
1-(1-adamantyl)-N-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4187923
(1R)-1-(1-adamantyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine
CID 27279630
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-methylpropan-2-amine
CID 115494711
(1S)-1-(1-adamantyl)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 27279243
N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline
CID 65468370
1,3-dichloro-2-[(4-ethylphenoxy)methyl]benzene;ethane
CID 142233914
1-(1-adamantyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 3148505

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (CID 4566164) is 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is CC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is BSVQZDXYLITYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO/c1-17(26-12-19-9-20(13-26)11-21(10-19)14-26)29-15-18-5-7-22(8-6-18)30-16-23-24(27)3-2-4-25(23)28/h2-8,17,19-21,29H,9-16H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 444.45 g/mol, XLogP of 7.27, 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-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 4566164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).