(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol

C22H31NO3 — CID 93160830

IUPAC(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)Cc2ccccc2)cc1OC
InChIInChI=1S/C22H31NO3/c1-17(2)14-23(16-20(24)12-18-8-6-5-7-9-18)15-19-10-11-21(25-3)22(13-19)26-4/h5-11,13,17,20,24H,12,14-16H2,1-4H3/t20-/m1/s1
InChIKeyLBZKOQYDMBBDEF-HXUWFJFHSA-N
MW357.49 g/mol
LogP3.77
Rot. Bonds10

About (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol

(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol (PubChem CID 93160830) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
PubChem CID93160830
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
SMILESCOc1ccc(CN(CC(C)C)C[C@H](O)Cc2ccccc2)cc1OC
InChIInChI=1S/C22H31NO3/c1-17(2)14-23(16-20(24)12-18-8-6-5-7-9-18)15-19-10-11-21(25-3)22(13-19)26-4/h5-11,13,17,20,24H,12,14-16H2,1-4H3/t20-/m1/s1
InChIKeyLBZKOQYDMBBDEF-HXUWFJFHSA-N
XLogP3.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46006889
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
1-[benzyl(methyl)amino]-3-[(3,4-dimethoxyphenyl)methyl-ethylamino]propan-2-ol
CID 47092518
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160824
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylpropan-2-ol
CID 24714459
(2R)-1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93160909
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 93163145
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
CID 93166056

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol?
The IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol (CID 93160830) is (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol is COc1ccc(CN(CC(C)C)C[C@H](O)Cc2ccccc2)cc1OC.
What is the InChIKey of (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol?
The InChIKey is LBZKOQYDMBBDEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31NO3/c1-17(2)14-23(16-20(24)12-18-8-6-5-7-9-18)15-19-10-11-21(25-3)22(13-19)26-4/h5-11,13,17,20,24H,12,14-16H2,1-4H3/t20-/m1/s1.
What are the key properties of (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol?
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol has a molecular weight of 357.49 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93160830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).