(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol

C17H30N2O4 — CID 2082356

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CNCCCN(C)C)cc1OC
InChIInChI=1S/C17H30N2O4/c1-19(2)9-5-8-18-11-15(20)13-23-12-14-6-7-16(21-3)17(10-14)22-4/h6-7,10,15,18,20H,5,8-9,11-13H2,1-4H3/t15-/m0/s1
InChIKeyHQDYRBIXZRDNFE-HNNXBMFYSA-N
MW326.44 g/mol
LogP1.12
Rot. Bonds12

About (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol (PubChem CID 2082356) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
PubChem CID2082356
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CNCCCN(C)C)cc1OC
InChIInChI=1S/C17H30N2O4/c1-19(2)9-5-8-18-11-15(20)13-23-12-14-6-7-16(21-3)17(10-14)22-4/h6-7,10,15,18,20H,5,8-9,11-13H2,1-4H3/t15-/m0/s1
InChIKeyHQDYRBIXZRDNFE-HNNXBMFYSA-N
XLogP1.12
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.12
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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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 43201516
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97063818
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-ol
CID 9322549
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol (CID 2082356) is (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol is COc1ccc(COC[C@@H](O)CNCCCN(C)C)cc1OC.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol?
The InChIKey is HQDYRBIXZRDNFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-19(2)9-5-8-18-11-15(20)13-23-12-14-6-7-16(21-3)17(10-14)22-4/h6-7,10,15,18,20H,5,8-9,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol has a molecular weight of 326.44 g/mol, XLogP of 1.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol is sourced from PubChem (CID 2082356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).