(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C18H32N2O3S — CID 42527413

IUPAC(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCSC)ccc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-17-7-6-15(10-18(17)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3/t16-/m1/s1
InChIKeyHBBVOBAGXHUISL-MRXNPFEDSA-N
MW356.53 g/mol
LogP2.23
Rot. Bonds12

About (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 42527413) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID42527413
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CNCCSC)ccc1OC[C@H](O)CN(C)C(C)C
InChIInChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-17-7-6-15(10-18(17)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3/t16-/m1/s1
InChIKeyHBBVOBAGXHUISL-MRXNPFEDSA-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'}

Analyze (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42474053
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45198212
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
(2S)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408578
(2R)-1-[benzyl(methyl)amino]-3-[2-methoxy-5-[(3-methylsulfanylpropylamino)methyl]phenoxy]propan-2-ol
CID 26408580
1-[4-[(1H-indol-4-ylmethylamino)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45201825
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-[4-[[3-(dimethylamino)propyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45234175

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 42527413) is (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CNCCSC)ccc1OC[C@H](O)CN(C)C(C)C.
What is the InChIKey of (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is HBBVOBAGXHUISL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-14(2)20(3)12-16(21)13-23-17-7-6-15(10-18(17)22-4)11-19-8-9-24-5/h6-7,10,14,16,19,21H,8-9,11-13H2,1-5H3/t16-/m1/s1.
What are the key properties of (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
(2R)-1-[2-methoxy-4-[(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 (2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 42527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).