(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine

C21H22BrNO2 — CID 30624665

IUPAC(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1cc(Br)c(CN[C@H](C)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H22BrNO2/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)23-13-16-11-20(24-2)21(25-3)12-19(16)22/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1
InChIKeyXXULJPUIUXWAJJ-CQSZACIVSA-N
MW400.32 g/mol
LogP5.47
Rot. Bonds6

About (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine

(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine (PubChem CID 30624665) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
PubChem CID30624665
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Name(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1cc(Br)c(CN[C@H](C)c2cccc3ccccc23)cc1OC
InChIInChI=1S/C21H22BrNO2/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)23-13-16-11-20(24-2)21(25-3)12-19(16)22/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1
InChIKeyXXULJPUIUXWAJJ-CQSZACIVSA-N
XLogP5.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624473
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984
(1S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403898
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-pyridin-2-ylethanamine;hydrochloride
CID 47008250
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
(1S)-1-(2-methoxyphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 101003205
(1R)-1-naphthalen-1-yl-N-[[3-(2-phenylethynyl)phenyl]methyl]ethanamine
CID 59562831
N-[(2-iodophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 68766120
(1S)-1-(2-bromophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 81383795
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine (CID 30624665) is (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine is COc1cc(Br)c(CN[C@H](C)c2cccc3ccccc23)cc1OC.
What is the InChIKey of (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is XXULJPUIUXWAJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)23-13-16-11-20(24-2)21(25-3)12-19(16)22/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 400.32 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 30624665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).