(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol

C21H29NO4 — CID 31085223

IUPAC(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(C)C[C@@H](O)COc2c(C)cccc2C)c1OC
InChIInChI=1S/C21H29NO4/c1-15-8-6-9-16(2)20(15)26-14-18(23)13-22(3)12-17-10-7-11-19(24-4)21(17)25-5/h6-11,18,23H,12-14H2,1-5H3/t18-/m1/s1
InChIKeyNXNGSEKSIDVRIU-GOSISDBHSA-N
MW359.47 g/mol
LogP3.19
Rot. Bonds9

About (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol

(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 31085223) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID31085223
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCOc1cccc(CN(C)C[C@@H](O)COc2c(C)cccc2C)c1OC
InChIInChI=1S/C21H29NO4/c1-15-8-6-9-16(2)20(15)26-14-18(23)13-22(3)12-17-10-7-11-19(24-4)21(17)25-5/h6-11,18,23H,12-14H2,1-5H3/t18-/m1/s1
InChIKeyNXNGSEKSIDVRIU-GOSISDBHSA-N
XLogP3.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxyphenyl)methyl-methylamino]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 17471423
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164563
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161532
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713651

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol (CID 31085223) is (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol is COc1cccc(CN(C)C[C@@H](O)COc2c(C)cccc2C)c1OC.
What is the InChIKey of (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is NXNGSEKSIDVRIU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29NO4/c1-15-8-6-9-16(2)20(15)26-14-18(23)13-22(3)12-17-10-7-11-19(24-4)21(17)25-5/h6-11,18,23H,12-14H2,1-5H3/t18-/m1/s1.
What are the key properties of (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol?
(2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 359.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,3-dimethoxyphenyl)methyl-methylamino]-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 31085223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).