(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

C16H19BrNO+ — CID 7311451

IUPAC(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1ccc(Br)cc1C[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-12(13-6-4-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19-2/h3-10,12,18H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyNTXCIUMEAPDNGT-LBPRGKRZSA-O
MW321.24 g/mol
LogP3.28
Rot. Bonds5

About (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 7311451) has the molecular formula C16H19BrNO+ and a molecular weight of 321.24 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID7311451
Molecular FormulaC16H19BrNO+
Molecular Weight321.24 g/mol
Exact Mass320.06
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1ccc(Br)cc1C[NH2+][C@@H](C)c1ccccc1
InChIInChI=1S/C16H18BrNO/c1-12(13-6-4-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19-2/h3-10,12,18H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyNTXCIUMEAPDNGT-LBPRGKRZSA-O
XLogP3.28
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-2-phenylpropan-1-ol
CID 66060063
4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
CID 63460540
[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
CID 7479255
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311517
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(1S)-1-phenylethyl]azanium
CID 7135735
(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
4-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 81013850
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4883197

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (CID 7311451) is (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is COc1ccc(Br)cc1C[NH2+][C@@H](C)c1ccccc1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is NTXCIUMEAPDNGT-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H18BrNO/c1-12(13-6-4-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19-2/h3-10,12,18H,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 321.24 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 7311451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).