N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine

C21H30BrNO2 — CID 66537167

IUPACN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine
SMILESCCCOc1c(OC)ccc(Br)c1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30BrNO2/c1-3-6-25-20-17(18(22)4-5-19(20)24-2)13-23-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-5,14-16,23H,3,6-13H2,1-2H3
InChIKeyZNJTZJXXDYKFBC-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.30
Rot. Bonds7

About N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine

N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine (PubChem CID 66537167) has the molecular formula C21H30BrNO2 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine
PubChem CID66537167
Molecular FormulaC21H30BrNO2
Molecular Weight408.38 g/mol
Exact Mass407.15
IUPAC NameN-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine
SMILESCCCOc1c(OC)ccc(Br)c1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30BrNO2/c1-3-6-25-20-17(18(22)4-5-19(20)24-2)13-23-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-5,14-16,23H,3,6-13H2,1-2H3
InChIKeyZNJTZJXXDYKFBC-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66536735
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]adamantan-1-amine
CID 66535840
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-methylpropan-2-amine
CID 66537350
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536745
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537190
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66536600
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]adamantan-1-amine
CID 4715795
4-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66543492
6-bromo-3-methoxy-2-propoxybenzaldehyde
CID 66529298
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]adamantan-1-amine
CID 17156949

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine (CID 66537167) is N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine is CCCOc1c(OC)ccc(Br)c1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is ZNJTZJXXDYKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrNO2/c1-3-6-25-20-17(18(22)4-5-19(20)24-2)13-23-21-10-14-7-15(11-21)9-16(8-14)12-21/h4-5,14-16,23H,3,6-13H2,1-2H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine?
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 408.38 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 66537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).