acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine

C19H27NO3S — CID 18926297

IUPACacetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine
SMILESCC(=O)O.CNCCC(Oc1c(C)cccc1C)c1sccc1C
InChIInChI=1S/C17H23NOS.C2H4O2/c1-12-6-5-7-13(2)16(12)19-15(8-10-18-4)17-14(3)9-11-20-17;1-2(3)4/h5-7,9,11,15,18H,8,10H2,1-4H3;1H3,(H,3,4)
InChIKeyKFCLJXVHVXPECK-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.49
Rot. Bonds6

About acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine

acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine (PubChem CID 18926297) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Nameacetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine
PubChem CID18926297
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nameacetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine
SMILESCC(=O)O.CNCCC(Oc1c(C)cccc1C)c1sccc1C
InChIInChI=1S/C17H23NOS.C2H4O2/c1-12-6-5-7-13(2)16(12)19-15(8-10-18-4)17-14(3)9-11-20-17;1-2(3)4/h5-7,9,11,15,18H,8,10H2,1-4H3;1H3,(H,3,4)
InChIKeyKFCLJXVHVXPECK-UHFFFAOYSA-N
XLogP4.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine?
The IUPAC name of acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine (CID 18926297) is acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine.
What is the SMILES notation for acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine?
The canonical SMILES for acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine is CC(=O)O.CNCCC(Oc1c(C)cccc1C)c1sccc1C.
What is the InChIKey of acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine?
The InChIKey is KFCLJXVHVXPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS.C2H4O2/c1-12-6-5-7-13(2)16(12)19-15(8-10-18-4)17-14(3)9-11-20-17;1-2(3)4/h5-7,9,11,15,18H,8,10H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine?
acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine has a molecular weight of 349.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(2,6-dimethylphenoxy)-N-methyl-3-(3-methylthiophen-2-yl)propan-1-amine is sourced from PubChem (CID 18926297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).