N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine

C25H30BrNO2 — CID 66533818

IUPACN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H30BrNO2/c1-28-23-12-21(22(26)13-24(23)29-15-16-5-3-2-4-6-16)14-27-25-19-8-17-7-18(10-19)11-20(25)9-17/h2-6,12-13,17-20,25,27H,7-11,14-15H2,1H3
InChIKeyYQIDNQGLKJIOEQ-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.95
Rot. Bonds7

About N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine

N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine (PubChem CID 66533818) has the molecular formula C25H30BrNO2 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine
PubChem CID66533818
Molecular FormulaC25H30BrNO2
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC NameN-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine
SMILESCOc1cc(CNC2C3CC4CC(C3)CC2C4)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H30BrNO2/c1-28-23-12-21(22(26)13-24(23)29-15-16-5-3-2-4-6-16)14-27-25-19-8-17-7-18(10-19)11-20(25)9-17/h2-6,12-13,17-20,25,27H,7-11,14-15H2,1H3
InChIKeyYQIDNQGLKJIOEQ-UHFFFAOYSA-N
XLogP5.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
CID 4721719
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]adamantan-2-amine
CID 66529624
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
N-[(2-methoxyphenyl)methyl]adamantan-2-amine
CID 784414
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 66534458
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66534993
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-2-amine
CID 4721701
(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl-cyclopentylazanium
CID 7454835

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine (CID 66533818) is N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine is COc1cc(CNC2C3CC4CC(C3)CC2C4)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The InChIKey is YQIDNQGLKJIOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO2/c1-28-23-12-21(22(26)13-24(23)29-15-16-5-3-2-4-6-16)14-27-25-19-8-17-7-18(10-19)11-20(25)9-17/h2-6,12-13,17-20,25,27H,7-11,14-15H2,1H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine?
N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine has a molecular weight of 456.42 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine is sourced from PubChem (CID 66533818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).