butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride

C16H28ClNO3 — CID 110184621

IUPACbutyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride
SMILESCCCC[NH+](C)C(C)C(O)c1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C16H27NO3.ClH/c1-6-7-10-17(3)12(2)16(18)13-8-9-14(19-4)15(11-13)20-5;/h8-9,11-12,16,18H,6-7,10H2,1-5H3;1H
InChIKeyPNQWOCFLVOCMPN-UHFFFAOYSA-N
MW317.86 g/mol
LogP-1.56
Rot. Bonds8

About butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride

butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride (PubChem CID 110184621) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride.

Molecular Properties

Compound Namebutyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride
PubChem CID110184621
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Namebutyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride
SMILESCCCC[NH+](C)C(C)C(O)c1ccc(OC)c(OC)c1.[Cl-]
InChIInChI=1S/C16H27NO3.ClH/c1-6-7-10-17(3)12(2)16(18)13-8-9-14(19-4)15(11-13)20-5;/h8-9,11-12,16,18H,6-7,10H2,1-5H3;1H
InChIKeyPNQWOCFLVOCMPN-UHFFFAOYSA-N
XLogP-1.56
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
N-butyl-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110300926
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(3,4-dimethoxyphenyl)-(4-pentoxyphenyl)methanol
CID 140923051
1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
CID 155431279
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949

Frequently Asked Questions

What is the IUPAC name of butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride?
The IUPAC name of butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride (CID 110184621) is butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride.
What is the SMILES notation for butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride?
The canonical SMILES for butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride is CCCC[NH+](C)C(C)C(O)c1ccc(OC)c(OC)c1.[Cl-].
What is the InChIKey of butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride?
The InChIKey is PNQWOCFLVOCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3.ClH/c1-6-7-10-17(3)12(2)16(18)13-8-9-14(19-4)15(11-13)20-5;/h8-9,11-12,16,18H,6-7,10H2,1-5H3;1H.
What are the key properties of butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride?
butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride has a molecular weight of 317.86 g/mol, XLogP of -1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride is sourced from PubChem (CID 110184621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).