(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol

C22H29NO2 — CID 70010916

IUPAC(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
SMILESC=CC[C@@](O)(c1cccc(OC)c1)[C@@H](Cc1ccccc1)CN(C)C
InChIInChI=1S/C22H29NO2/c1-5-14-22(24,19-12-9-13-21(16-19)25-4)20(17-23(2)3)15-18-10-7-6-8-11-18/h5-13,16,20,24H,1,14-15,17H2,2-4H3/t20-,22+/m0/s1
InChIKeyWYFLOMXPUWJEJM-RBBKRZOGSA-N
MW339.48 g/mol
LogP3.88
Rot. Bonds9

About (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol

(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol (PubChem CID 70010916) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
PubChem CID70010916
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
SMILESC=CC[C@@](O)(c1cccc(OC)c1)[C@@H](Cc1ccccc1)CN(C)C
InChIInChI=1S/C22H29NO2/c1-5-14-22(24,19-12-9-13-21(16-19)25-4)20(17-23(2)3)15-18-10-7-6-8-11-18/h5-13,16,20,24H,1,14-15,17H2,2-4H3/t20-,22+/m0/s1
InChIKeyWYFLOMXPUWJEJM-RBBKRZOGSA-N
XLogP3.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-benzyl-4-(dimethylamino)-1,1,1-trifluoro-2-(3-methoxyphenyl)butan-2-ol
CID 70010842
3-[2-benzyl-1-(dimethylamino)-3-hydroxypentan-3-yl]phenol;hydrochloride
CID 139941602
(2R,3S)-3-benzyl-4-(dimethylamino)-2-(3-phenylmethoxyphenyl)butan-2-ol;hydrochloride
CID 70009427
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 141033426
(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride
CID 70008456
2-benzyl-3-(dimethylamino)-1,1-diphenylpropan-1-ol;hydrochloride
CID 117067679
(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-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 86624368
1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol
CID 170551592
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol?
The IUPAC name of (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol (CID 70010916) is (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol.
What is the SMILES notation for (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol?
The canonical SMILES for (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol is C=CC[C@@](O)(c1cccc(OC)c1)[C@@H](Cc1ccccc1)CN(C)C.
What is the InChIKey of (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol?
The InChIKey is WYFLOMXPUWJEJM-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H29NO2/c1-5-14-22(24,19-12-9-13-21(16-19)25-4)20(17-23(2)3)15-18-10-7-6-8-11-18/h5-13,16,20,24H,1,14-15,17H2,2-4H3/t20-,22+/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol?
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol has a molecular weight of 339.48 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol is sourced from PubChem (CID 70010916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).