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

C21H31NO5 — CID 46006854

IUPAC1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(Cc2ccco2)CC(O)COCC(C)C)cc1OC
InChIInChI=1S/C21H31NO5/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/h5-10,16,18,23H,11-15H2,1-4H3
InChIKeyQQCUVLIQSIKIHT-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.33
Rot. Bonds12

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

1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46006854) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID46006854
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(CN(Cc2ccco2)CC(O)COCC(C)C)cc1OC
InChIInChI=1S/C21H31NO5/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/h5-10,16,18,23H,11-15H2,1-4H3
InChIKeyQQCUVLIQSIKIHT-UHFFFAOYSA-N
XLogP3.33
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160878
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160824
(2R)-1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160909
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-methylbutan-2-ol
CID 24713915
(2S)-1-[furan-2-ylmethyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161246
1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006945
(2R)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164298
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006821
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006888
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
(2R)-1-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164063

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 46006854) is 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is COc1ccc(CN(Cc2ccco2)CC(O)COCC(C)C)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is QQCUVLIQSIKIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/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/h5-10,16,18,23H,11-15H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 377.48 g/mol, XLogP of 3.33, 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-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46006854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).