(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol

C22H31NO2 — CID 93163124

IUPAC(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCc1cccc(CN(CCC(C)C)C[C@@H](O)COc2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-18(2)12-13-23(15-20-9-7-8-19(3)14-20)16-21(24)17-25-22-10-5-4-6-11-22/h4-11,14,18,21,24H,12-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeyCHRRRSIGIZYEKE-OAQYLSRUSA-N
MW341.50 g/mol
LogP4.28
Rot. Bonds10

About (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol

(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93163124) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID93163124
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCc1cccc(CN(CCC(C)C)C[C@@H](O)COc2ccccc2)c1
InChIInChI=1S/C22H31NO2/c1-18(2)12-13-23(15-20-9-7-8-19(3)14-20)16-21(24)17-25-22-10-5-4-6-11-22/h4-11,14,18,21,24H,12-13,15-17H2,1-3H3/t21-/m1/s1
InChIKeyCHRRRSIGIZYEKE-OAQYLSRUSA-N
XLogP4.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
(2R)-1-[2-methoxyethyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93162983
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 93163145
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 93163155
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 93163124) is (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol is Cc1cccc(CN(CCC(C)C)C[C@@H](O)COc2ccccc2)c1.
What is the InChIKey of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is CHRRRSIGIZYEKE-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H31NO2/c1-18(2)12-13-23(15-20-9-7-8-19(3)14-20)16-21(24)17-25-22-10-5-4-6-11-22/h4-11,14,18,21,24H,12-13,15-17H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 341.50 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93163124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).