(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride

C26H32ClNO2 — CID 70009427

IUPAC(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
SMILESCN(C)C[C@H](Cc1ccccc1)[C@@](C)(O)c1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-26(28,24(19-27(2)3)17-21-11-6-4-7-12-21)23-15-10-16-25(18-23)29-20-22-13-8-5-9-14-22;/h4-16,18,24,28H,17,19-20H2,1-3H3;1H/t24-,26-;/m0./s1
InChIKeyWNZHHDUKQZSVDR-YLQNXEDKSA-N
MW426.00 g/mol
LogP5.32
Rot. Bonds9

About (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride

(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride (PubChem CID 70009427) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
PubChem CID70009427
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC Name(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
SMILESCN(C)C[C@H](Cc1ccccc1)[C@@](C)(O)c1cccc(OCc2ccccc2)c1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-26(28,24(19-27(2)3)17-21-11-6-4-7-12-21)23-15-10-16-25(18-23)29-20-22-13-8-5-9-14-22;/h4-16,18,24,28H,17,19-20H2,1-3H3;1H/t24-,26-;/m0./s1
InChIKeyWNZHHDUKQZSVDR-YLQNXEDKSA-N
XLogP5.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467630
(2R,3R)-3-benzyl-4-(dimethylamino)-2-phenylbutan-2-ol
CID 125467628
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
2-benzyl-3-(dimethylamino)-1,1-diphenylpropan-1-ol;hydrochloride
CID 117067679
(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
CID 70010842
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
CID 171082478
1-tert-butyl-3-[(4-phenylphenyl)methoxy]benzene
CID 59734480
(2-chlorophenyl)-phenyl-(3-phenylmethoxyphenyl)methanol
CID 166175292
3-[(4-chlorophenoxy)methyl]-4-(dimethylamino)-2-phenylbutan-2-ol
CID 13298975

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride (CID 70009427) is (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride is CN(C)C[C@H](Cc1ccccc1)[C@@](C)(O)c1cccc(OCc2ccccc2)c1.Cl.
What is the InChIKey of (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride?
The InChIKey is WNZHHDUKQZSVDR-YLQNXEDKSA-N. The full InChI is InChI=1S/C26H31NO2.ClH/c1-26(28,24(19-27(2)3)17-21-11-6-4-7-12-21)23-15-10-16-25(18-23)29-20-22-13-8-5-9-14-22;/h4-16,18,24,28H,17,19-20H2,1-3H3;1H/t24-,26-;/m0./s1.
What are the key properties of (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride?
(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride has a molecular weight of 426.00 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 70009427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).