(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol

C22H29NO3 — CID 93163081

IUPAC(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESCc1cccc(CN(C[C@H](O)COc2ccccc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C22H29NO3/c1-18-7-5-8-19(13-18)14-23(16-22-11-6-12-25-22)15-20(24)17-26-21-9-3-2-4-10-21/h2-5,7-10,13,20,22,24H,6,11-12,14-17H2,1H3/t20-,22-/m0/s1
InChIKeyJTZPWUQHJQEMMT-UNMCSNQZSA-N
MW355.48 g/mol
LogP3.42
Rot. Bonds9

About (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93163081) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
PubChem CID93163081
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESCc1cccc(CN(C[C@H](O)COc2ccccc2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C22H29NO3/c1-18-7-5-8-19(13-18)14-23(16-22-11-6-12-25-22)15-20(24)17-26-21-9-3-2-4-10-21/h2-5,7-10,13,20,22,24H,6,11-12,14-17H2,1H3/t20-,22-/m0/s1
InChIKeyJTZPWUQHJQEMMT-UNMCSNQZSA-N
XLogP3.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2R)-1-[[(2S)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93147229
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028
(2S)-1-[(3-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162908
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93163092
(2R)-1-[(3-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 129423214
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
1-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]pentan-2-ol
CID 24713843
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 42682313
1-[methyl(oxan-2-ylmethyl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 110902606

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol (CID 93163081) is (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol is Cc1cccc(CN(C[C@H](O)COc2ccccc2)C[C@@H]2CCCO2)c1.
What is the InChIKey of (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is JTZPWUQHJQEMMT-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H29NO3/c1-18-7-5-8-19(13-18)14-23(16-22-11-6-12-25-22)15-20(24)17-26-21-9-3-2-4-10-21/h2-5,7-10,13,20,22,24H,6,11-12,14-17H2,1H3/t20-,22-/m0/s1.
What are the key properties of (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 355.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93163081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).