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

C19H34N2O3S — CID 45177557

IUPAC1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCCSC)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C19H34N2O3S/c1-15(2)21(3)13-17(22)14-24-19-11-16(7-8-18(19)23-4)12-20-9-6-10-25-5/h7-8,11,15,17,20,22H,6,9-10,12-14H2,1-5H3
InChIKeyGEIFCVHMWQQGAI-UHFFFAOYSA-N
MW370.56 g/mol
LogP2.62
Rot. Bonds13

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

1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45177557) has the molecular formula C19H34N2O3S and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45177557
Molecular FormulaC19H34N2O3S
Molecular Weight370.56 g/mol
Exact Mass370.23
IUPAC Name1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCCSC)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C19H34N2O3S/c1-15(2)21(3)13-17(22)14-24-19-11-16(7-8-18(19)23-4)12-20-9-6-10-25-5/h7-8,11,15,17,20,22H,6,9-10,12-14H2,1-5H3
InChIKeyGEIFCVHMWQQGAI-UHFFFAOYSA-N
XLogP2.62
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 52.62
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-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45177557) is 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1ccc(CNCCCSC)cc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is GEIFCVHMWQQGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3S/c1-15(2)21(3)13-17(22)14-24-19-11-16(7-8-18(19)23-4)12-20-9-6-10-25-5/h7-8,11,15,17,20,22H,6,9-10,12-14H2,1-5H3.
What are the key properties of 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 370.56 g/mol, XLogP of 2.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45177557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).