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

C27H32BrCl2NO2 — CID 66535290

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32BrCl2NO2/c1-25-9-18-10-26(2,14-25)16-27(11-18,15-25)31-12-19-7-23(32-3)24(8-20(19)28)33-13-17-4-5-21(29)22(30)6-17/h4-8,18,31H,9-16H2,1-3H3
InChIKeyAGIZJZZDFPPTJN-UHFFFAOYSA-N
MW553.37 g/mol
LogP8.18
Rot. Bonds7

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

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 66535290) has the molecular formula C27H32BrCl2NO2 and a molecular weight of 553.37 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID66535290
Molecular FormulaC27H32BrCl2NO2
Molecular Weight553.37 g/mol
Exact Mass551.10
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32BrCl2NO2/c1-25-9-18-10-26(2,14-25)16-27(11-18,15-25)31-12-19-7-23(32-3)24(8-20(19)28)33-13-17-4-5-21(29)22(30)6-17/h4-8,18,31H,9-16H2,1-3H3
InChIKeyAGIZJZZDFPPTJN-UHFFFAOYSA-N
XLogP8.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535295
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721872
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535220
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
(3S,5R)-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 29186936
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 66530792

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 66535290) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is AGIZJZZDFPPTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrCl2NO2/c1-25-9-18-10-26(2,14-25)16-27(11-18,15-25)31-12-19-7-23(32-3)24(8-20(19)28)33-13-17-4-5-21(29)22(30)6-17/h4-8,18,31H,9-16H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 553.37 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 66535290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).