2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol

C57H72N2O3 — CID 11468528

IUPAC2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cc1ccc(O)c([C@H](CCN(CC[C@H](c2ccccc2)c2cc(C)ccc2O)C(C)C)c2ccccc2)c1
InChIInChI=1S/C35H41NO2.C22H31NO/c1-25(2)36(21-19-30(28-11-7-5-8-12-28)32-23-26(3)15-17-34(32)37)22-20-31(29-13-9-6-10-14-29)33-24-27(4)16-18-35(33)38;1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h5-18,23-25,30-31,37-38H,19-22H2,1-4H3;6-12,15-17,20,24H,13-14H2,1-5H3/t30-,31-;20-/m11/s1
InChIKeyLIYMLUSBGLVAJQ-RGIAEQAPSA-N
MW833.21 g/mol
LogP13.51
Rot. Bonds18

About 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol (PubChem CID 11468528) has the molecular formula C57H72N2O3 and a molecular weight of 833.21 g/mol. Its IUPAC name is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
PubChem CID11468528
Molecular FormulaC57H72N2O3
Molecular Weight833.21 g/mol
Exact Mass832.55
IUPAC Name2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cc1ccc(O)c([C@H](CCN(CC[C@H](c2ccccc2)c2cc(C)ccc2O)C(C)C)c2ccccc2)c1
InChIInChI=1S/C35H41NO2.C22H31NO/c1-25(2)36(21-19-30(28-11-7-5-8-12-28)32-23-26(3)15-17-34(32)37)22-20-31(29-13-9-6-10-14-29)33-24-27(4)16-18-35(33)38;1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h5-18,23-25,30-31,37-38H,19-22H2,1-4H3;6-12,15-17,20,24H,13-14H2,1-5H3/t30-,31-;20-/m11/s1
InChIKeyLIYMLUSBGLVAJQ-RGIAEQAPSA-N
XLogP13.51
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.21
LogP ≤ 513.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol with MolForge

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Related Compounds

2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
2-[(1R)-3-(dimethylamino)-1-phenylpropyl]-4-methylphenol
CID 59775365
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
(3R)-3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
CID 67440218
3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 25023480
2-[4,4-bis(dimethylamino)-1-phenylbutyl]-4-methylphenol
CID 16752583
3-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propanenitrile
CID 18357318

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol?
The IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol (CID 11468528) is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol.
What is the SMILES notation for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol?
The canonical SMILES for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol is Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cc1ccc(O)c([C@H](CCN(CC[C@H](c2ccccc2)c2cc(C)ccc2O)C(C)C)c2ccccc2)c1.
What is the InChIKey of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol?
The InChIKey is LIYMLUSBGLVAJQ-RGIAEQAPSA-N. The full InChI is InChI=1S/C35H41NO2.C22H31NO/c1-25(2)36(21-19-30(28-11-7-5-8-12-28)32-23-26(3)15-17-34(32)37)22-20-31(29-13-9-6-10-14-29)33-24-27(4)16-18-35(33)38;1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h5-18,23-25,30-31,37-38H,19-22H2,1-4H3;6-12,15-17,20,24H,13-14H2,1-5H3/t30-,31-;20-/m11/s1.
What are the key properties of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol?
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol has a molecular weight of 833.21 g/mol, XLogP of 13.51, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol is sourced from PubChem (CID 11468528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).