(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol

C15H25NO3 — CID 95357888

IUPAC(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CN(C)C[C@H](O)COC(C)C)c1
InChIInChI=1S/C15H25NO3/c1-12(2)19-11-14(17)10-16(3)9-13-6-5-7-15(8-13)18-4/h5-8,12,14,17H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyPMLJMXDJDOKMLB-AWEZNQCLSA-N
MW267.37 g/mol
LogP1.91
Rot. Bonds8

About (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol

(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 95357888) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID95357888
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CN(C)C[C@H](O)COC(C)C)c1
InChIInChI=1S/C15H25NO3/c1-12(2)19-11-14(17)10-16(3)9-13-6-5-7-15(8-13)18-4/h5-8,12,14,17H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyPMLJMXDJDOKMLB-AWEZNQCLSA-N
XLogP1.91
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 78907088
1-[(3-methoxyphenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 17471420
1-(2,5-dichlorophenoxy)-3-[(3-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 3891436
ethyl 3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]butanoate
CID 82768923
(2R)-1-[(3-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423214
ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
1-N-[(3-methoxyphenyl)methyl]-1-N,2-N-dimethylpentane-1,2-diamine
CID 62042937
1-[(3-methoxyphenyl)methoxy]-3-[methyl-[(2-methylphenyl)methyl]amino]propan-2-ol
CID 78782772
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
(2R)-1-[methyl(thiophen-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 129369879
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-cyclopropyl-N-ethyl-N'-[(3-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 63913879

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol (CID 95357888) is (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol is COc1cccc(CN(C)C[C@H](O)COC(C)C)c1.
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is PMLJMXDJDOKMLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25NO3/c1-12(2)19-11-14(17)10-16(3)9-13-6-5-7-15(8-13)18-4/h5-8,12,14,17H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 95357888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).