N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

C27H32BrClFNO2 — CID 66535295

IUPACN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C27H32BrClFNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-20(18)28)33-13-19-21(29)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3
InChIKeySLFUYNYNOZGGNM-UHFFFAOYSA-N
MW536.91 g/mol
LogP7.67
Rot. Bonds7

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 66535295) has the molecular formula C27H32BrClFNO2 and a molecular weight of 536.91 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID66535295
Molecular FormulaC27H32BrClFNO2
Molecular Weight536.91 g/mol
Exact Mass535.13
IUPAC NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C27H32BrClFNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-20(18)28)33-13-19-21(29)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3
InChIKeySLFUYNYNOZGGNM-UHFFFAOYSA-N
XLogP7.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66530001
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-chloro-4-fluoroaniline
CID 66542973
2-[5-bromo-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534546
4-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66542935
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66538754
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-chloroaniline
CID 66541264

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 66535295) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is COc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is SLFUYNYNOZGGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClFNO2/c1-25-9-17-10-26(2,14-25)16-27(11-17,15-25)31-12-18-7-23(32-3)24(8-20(18)28)33-13-19-21(29)5-4-6-22(19)30/h4-8,17,31H,9-16H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 536.91 g/mol, XLogP of 7.67, 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-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 66535295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).