4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride

C13H22ClNO3 — CID 3041179

IUPAC4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride
SMILESCOc1cc(OC)c(CCC(C)N)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-9(14)5-6-11-12(16-3)7-10(15-2)8-13(11)17-4;/h7-9H,5-6,14H2,1-4H3;1H
InChIKeyZCJIBNDCUSGBNV-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.41
Rot. Bonds6

About 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride

4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride (PubChem CID 3041179) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride
PubChem CID3041179
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride
SMILESCOc1cc(OC)c(CCC(C)N)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-9(14)5-6-11-12(16-3)7-10(15-2)8-13(11)17-4;/h7-9H,5-6,14H2,1-4H3;1H
InChIKeyZCJIBNDCUSGBNV-UHFFFAOYSA-N
XLogP2.41
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride?
The IUPAC name of 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride (CID 3041179) is 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride is COc1cc(OC)c(CCC(C)N)c(OC)c1.Cl.
What is the InChIKey of 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride?
The InChIKey is ZCJIBNDCUSGBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-9(14)5-6-11-12(16-3)7-10(15-2)8-13(11)17-4;/h7-9H,5-6,14H2,1-4H3;1H.
What are the key properties of 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride?
4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethoxyphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 3041179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).