N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine

C25H28BrClFNO2 — CID 66536577

IUPACN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
SMILESCOc1ccc(Br)c(CNC2C3CC4CC(C3)CC2C4)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C25H28BrClFNO2/c1-30-23-5-4-21(26)20(25(23)31-13-16-2-3-19(28)11-22(16)27)12-29-24-17-7-14-6-15(9-17)10-18(24)8-14/h2-5,11,14-15,17-18,24,29H,6-10,12-13H2,1H3
InChIKeyQNKBYDIJZYUTAW-UHFFFAOYSA-N
MW508.86 g/mol
LogP6.74
Rot. Bonds7

About N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine

N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine (PubChem CID 66536577) has the molecular formula C25H28BrClFNO2 and a molecular weight of 508.86 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
PubChem CID66536577
Molecular FormulaC25H28BrClFNO2
Molecular Weight508.86 g/mol
Exact Mass507.10
IUPAC NameN-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
SMILESCOc1ccc(Br)c(CNC2C3CC4CC(C3)CC2C4)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C25H28BrClFNO2/c1-30-23-5-4-21(26)20(25(23)31-13-16-2-3-19(28)11-22(16)27)12-29-24-17-7-14-6-15(9-17)10-18(24)8-14/h2-5,11,14-15,17-18,24,29H,6-10,12-13H2,1H3
InChIKeyQNKBYDIJZYUTAW-UHFFFAOYSA-N
XLogP6.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538490
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66536519
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544149
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 66536557
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 4721701
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 66536080
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
CID 66529624
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543977

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine?
The IUPAC name of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine (CID 66536577) is N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine.
What is the SMILES notation for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine?
The canonical SMILES for N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine is COc1ccc(Br)c(CNC2C3CC4CC(C3)CC2C4)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine?
The InChIKey is QNKBYDIJZYUTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrClFNO2/c1-30-23-5-4-21(26)20(25(23)31-13-16-2-3-19(28)11-22(16)27)12-29-24-17-7-14-6-15(9-17)10-18(24)8-14/h2-5,11,14-15,17-18,24,29H,6-10,12-13H2,1H3.
What are the key properties of N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine?
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine has a molecular weight of 508.86 g/mol, XLogP of 6.74, 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-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine is sourced from PubChem (CID 66536577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).