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

C28H35BrClNO2 — CID 66532726

IUPACN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C28H35BrClNO2/c1-4-32-24-9-21(22(29)10-25(24)33-15-20-7-5-6-8-23(20)30)14-31-28-13-19-11-26(2,17-28)16-27(3,12-19)18-28/h5-10,19,31H,4,11-18H2,1-3H3
InChIKeyYRUUCLVWDDCTCH-UHFFFAOYSA-N
MW532.95 g/mol
LogP7.92
Rot. Bonds8

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

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 66532726) has the molecular formula C28H35BrClNO2 and a molecular weight of 532.95 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID66532726
Molecular FormulaC28H35BrClNO2
Molecular Weight532.95 g/mol
Exact Mass531.15
IUPAC NameN-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C28H35BrClNO2/c1-4-32-24-9-21(22(29)10-25(24)33-15-20-7-5-6-8-23(20)30)14-31-28-13-19-11-26(2,17-28)16-27(3,12-19)18-28/h5-10,19,31H,4,11-18H2,1-3H3
InChIKeyYRUUCLVWDDCTCH-UHFFFAOYSA-N
XLogP7.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine with MolForge

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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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
(3S,5R)-N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 27233947
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 4721883
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 51990567
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 66532606
N-[(2,3-dichlorophenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 4719250
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 66532726) is N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is CCOc1cc(CNC23CC4CC(C)(CC(C)(C4)C2)C3)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is YRUUCLVWDDCTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrClNO2/c1-4-32-24-9-21(22(29)10-25(24)33-15-20-7-5-6-8-23(20)30)14-31-28-13-19-11-26(2,17-28)16-27(3,12-19)18-28/h5-10,19,31H,4,11-18H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine?
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 532.95 g/mol, XLogP of 7.92, 8 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-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 66532726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).