[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium

C20H28NO2+ — CID 7479255

IUPAC[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@H](C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C20H27NO2/c1-15(2)14-23-19-11-10-17(12-20(19)22-4)13-21-16(3)18-8-6-5-7-9-18/h5-12,15-16,21H,13-14H2,1-4H3/p+1/t16-/m1/s1
InChIKeyVTMIFXCWXIUZKM-MRXNPFEDSA-O
MW314.45 g/mol
LogP3.55
Rot. Bonds8

About [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium

[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium (PubChem CID 7479255) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
PubChem CID7479255
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@H](C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C20H27NO2/c1-15(2)14-23-19-11-10-17(12-20(19)22-4)13-21-16(3)18-8-6-5-7-9-18/h5-12,15-16,21H,13-14H2,1-4H3/p+1/t16-/m1/s1
InChIKeyVTMIFXCWXIUZKM-MRXNPFEDSA-O
XLogP3.55
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
CID 44665971
[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium
CID 7379156
4-(bromomethyl)-2-methoxy-1-(2-methylpropoxy)benzene
CID 43141726
(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311517
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311451
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2,6-dimethylaniline
CID 39455896
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
(4-methoxy-3-phenylmethoxyphenyl)methyl-(1-methoxypropan-2-yl)azanium
CID 4745399
(4-methoxy-3-phenylmethoxyphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
CID 7324300
(4-ethylphenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7994193
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylaniline
CID 39422766

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium?
The IUPAC name of [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium (CID 7479255) is [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium?
The canonical SMILES for [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium is COc1cc(C[NH2+][C@H](C)c2ccccc2)ccc1OCC(C)C.
What is the InChIKey of [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium?
The InChIKey is VTMIFXCWXIUZKM-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H27NO2/c1-15(2)14-23-19-11-10-17(12-20(19)22-4)13-21-16(3)18-8-6-5-7-9-18/h5-12,15-16,21H,13-14H2,1-4H3/p+1/t16-/m1/s1.
What are the key properties of [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium?
[3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium has a molecular weight of 314.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(2-methylpropoxy)phenyl]methyl-[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 7479255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).