N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

C28H35Cl2NO2 — CID 4721883

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2NO2/c1-4-32-25-9-19(5-8-24(25)33-15-21-6-7-22(29)10-23(21)30)14-31-28-13-20-11-26(2,17-28)16-27(3,12-20)18-28/h5-10,20,31H,4,11-18H2,1-3H3
InChIKeyLGDMLPRWWWNVMT-UHFFFAOYSA-N
MW488.50 g/mol
LogP7.81
Rot. Bonds8

About N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 4721883) has the molecular formula C28H35Cl2NO2 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID4721883
Molecular FormulaC28H35Cl2NO2
Molecular Weight488.50 g/mol
Exact Mass487.20
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H35Cl2NO2/c1-4-32-25-9-19(5-8-24(25)33-15-21-6-7-22(29)10-23(21)30)14-31-28-13-20-11-26(2,17-28)16-27(3,12-20)18-28/h5-10,20,31H,4,11-18H2,1-3H3
InChIKeyLGDMLPRWWWNVMT-UHFFFAOYSA-N
XLogP7.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclohexanamine
CID 4721498
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51989061
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
1-[[4-(bromomethyl)-2-ethoxyphenoxy]methyl]-2,4-dichlorobenzene
CID 43324659
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51992982

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 4721883) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is LGDMLPRWWWNVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2NO2/c1-4-32-25-9-19(5-8-24(25)33-15-21-6-7-22(29)10-23(21)30)14-31-28-13-20-11-26(2,17-28)16-27(3,12-20)18-28/h5-10,20,31H,4,11-18H2,1-3H3.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 488.50 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 4721883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).