1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C21H35NO5 — CID 46006945

IUPAC1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(CC(O)COCC(C)C)CC2CCCO2)cc1OC
InChIInChI=1S/C21H35NO5/c1-16(2)14-26-15-18(23)12-22(13-19-6-5-9-27-19)11-17-7-8-20(24-3)21(10-17)25-4/h7-8,10,16,18-19,23H,5-6,9,11-15H2,1-4H3
InChIKeyHIYGWWDUHAFGRT-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.72
Rot. Bonds12

About 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46006945) has the molecular formula C21H35NO5 and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID46006945
Molecular FormulaC21H35NO5
Molecular Weight381.51 g/mol
Exact Mass381.25
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(CC(O)COCC(C)C)CC2CCCO2)cc1OC
InChIInChI=1S/C21H35NO5/c1-16(2)14-26-15-18(23)12-22(13-19-6-5-9-27-19)11-17-7-8-20(24-3)21(10-17)25-4/h7-8,10,16,18-19,23H,5-6,9,11-15H2,1-4H3
InChIKeyHIYGWWDUHAFGRT-UHFFFAOYSA-N
XLogP2.72
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(3,4-dimethoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161117
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2R)-1-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93160616
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006854
(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162908
(2R)-1-[(3-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423214
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
1-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]pentan-2-ol
CID 24713843
(2S)-1-(furan-2-ylmethoxy)-3-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93160618
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 46006945) is 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is COc1ccc(CN(CC(O)COCC(C)C)CC2CCCO2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is HIYGWWDUHAFGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5/c1-16(2)14-26-15-18(23)12-22(13-19-6-5-9-27-19)11-17-7-8-20(24-3)21(10-17)25-4/h7-8,10,16,18-19,23H,5-6,9,11-15H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 381.51 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46006945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).