1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C18H32N2O3S — CID 45177081

IUPAC1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCSC)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-18-10-15(6-7-17(18)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3
InChIKeyYYNPVUFKKUKQQT-UHFFFAOYSA-N
MW356.53 g/mol
LogP2.23
Rot. Bonds12

About 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45177081) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45177081
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCSC)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-18-10-15(6-7-17(18)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3
InChIKeyYYNPVUFKKUKQQT-UHFFFAOYSA-N
XLogP2.23
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45177081) is 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1ccc(CNCCSC)cc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is YYNPVUFKKUKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-18-10-15(6-7-17(18)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3.
What are the key properties of 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 356.53 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).