N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine

C25H28BrCl2NO2 — CID 66536735

IUPACN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
SMILESCOc1ccc(Br)c(CNC23CC4CC(CC(C4)C2)C3)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C25H28BrCl2NO2/c1-30-23-6-5-20(26)18(24(23)31-14-19-21(27)3-2-4-22(19)28)13-29-25-10-15-7-16(11-25)9-17(8-15)12-25/h2-6,15-17,29H,7-14H2,1H3
InChIKeyPHCUZNMWQFQYFM-UHFFFAOYSA-N
MW525.31 g/mol
LogP7.40
Rot. Bonds7

About N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine (PubChem CID 66536735) has the molecular formula C25H28BrCl2NO2 and a molecular weight of 525.31 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
PubChem CID66536735
Molecular FormulaC25H28BrCl2NO2
Molecular Weight525.31 g/mol
Exact Mass523.07
IUPAC NameN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
SMILESCOc1ccc(Br)c(CNC23CC4CC(CC(C4)C2)C3)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C25H28BrCl2NO2/c1-30-23-6-5-20(26)18(24(23)31-14-19-21(27)3-2-4-22(19)28)13-29-25-10-15-7-16(11-25)9-17(8-15)12-25/h2-6,15-17,29H,7-14H2,1H3
InChIKeyPHCUZNMWQFQYFM-UHFFFAOYSA-N
XLogP7.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.31
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66535840
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine
CID 66537167
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66536604
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 4721676
N-[(2,6-dichlorophenyl)methyl]adamantan-1-amine
CID 4721689
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536614
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66536755
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544036
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine (CID 66536735) is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine is COc1ccc(Br)c(CNC23CC4CC(CC(C4)C2)C3)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
The InChIKey is PHCUZNMWQFQYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrCl2NO2/c1-30-23-6-5-20(26)18(24(23)31-14-19-21(27)3-2-4-22(19)28)13-29-25-10-15-7-16(11-25)9-17(8-15)12-25/h2-6,15-17,29H,7-14H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine?
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine has a molecular weight of 525.31 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 66536735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).