(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

C21H31NO5 — CID 93160824

IUPAC(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)COCc2ccco2)cc1OC
InChIInChI=1S/C21H31NO5/c1-16(2)11-22(12-17-7-8-20(24-3)21(10-17)25-4)13-18(23)14-26-15-19-6-5-9-27-19/h5-10,16,18,23H,11-15H2,1-4H3/t18-/m0/s1
InChIKeyBCMSZVYYFNKDMA-SFHVURJKSA-N
MW377.48 g/mol
LogP3.33
Rot. Bonds12

About (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93160824) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID93160824
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)COCc2ccco2)cc1OC
InChIInChI=1S/C21H31NO5/c1-16(2)11-22(12-17-7-8-20(24-3)21(10-17)25-4)13-18(23)14-26-15-19-6-5-9-27-19/h5-10,16,18,23H,11-15H2,1-4H3/t18-/m0/s1
InChIKeyBCMSZVYYFNKDMA-SFHVURJKSA-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

Analyze (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

(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-(2-methylpropoxy)propan-2-ol
CID 46006854
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93162960
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006888
1-[(3,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46006821
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93160878
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-methylbutan-2-ol
CID 24713915
1-(furan-2-ylmethoxy)-3-[(3-methoxyphenyl)methyl-propylamino]propan-2-ol
CID 24714073
(2S)-1-[furan-2-ylmethyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161246
1-(dibenzylamino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93160824) is (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is COc1ccc(CN(CC(C)C)C[C@H](O)COCc2ccco2)cc1OC.
What is the InChIKey of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is BCMSZVYYFNKDMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO5/c1-16(2)11-22(12-17-7-8-20(24-3)21(10-17)25-4)13-18(23)14-26-15-19-6-5-9-27-19/h5-10,16,18,23H,11-15H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)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 (2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93160824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).