N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine

C26H31BrFNO2 — CID 66532606

IUPACN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(CC(C4)C2)C3)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H31BrFNO2/c1-2-30-24-10-21(15-29-26-12-18-7-19(13-26)9-20(8-18)14-26)23(27)11-25(24)31-16-17-3-5-22(28)6-4-17/h3-6,10-11,18-20,29H,2,7-9,12-16H2,1H3
InChIKeyZMTXMYRTQCZWET-UHFFFAOYSA-N
MW488.44 g/mol
LogP6.62
Rot. Bonds8

About N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine (PubChem CID 66532606) has the molecular formula C26H31BrFNO2 and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
PubChem CID66532606
Molecular FormulaC26H31BrFNO2
Molecular Weight488.44 g/mol
Exact Mass487.15
IUPAC NameN-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
SMILESCCOc1cc(CNC23CC4CC(CC(C4)C2)C3)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H31BrFNO2/c1-2-30-24-10-21(15-29-26-12-18-7-19(13-26)9-20(8-18)14-26)23(27)11-25(24)31-16-17-3-5-22(28)6-4-17/h3-6,10-11,18-20,29H,2,7-9,12-16H2,1H3
InChIKeyZMTXMYRTQCZWET-UHFFFAOYSA-N
XLogP6.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66541905
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66532726
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66542061
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66532583
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
CID 66531155
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]adamantan-1-amine
CID 4721784
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66532962
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]adamantan-1-amine
CID 66530398
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine (CID 66532606) is N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine is CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The InChIKey is ZMTXMYRTQCZWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFNO2/c1-2-30-24-10-21(15-29-26-12-18-7-19(13-26)9-20(8-18)14-26)23(27)11-25(24)31-16-17-3-5-22(28)6-4-17/h3-6,10-11,18-20,29H,2,7-9,12-16H2,1H3.
What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine?
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine has a molecular weight of 488.44 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 66532606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).