(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol

C28H34N2O — CID 69017314

IUPAC(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol
SMILESC=CCCC(N)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34N2O/c1-2-3-19-26(29)28(31)27(20-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h2,4-18,26-28,31H,1,3,19-22,29H2/t26?,27-,28+/m0/s1
InChIKeyADFDCLZMYOUCFM-GUQXXGRISA-N
MW414.59 g/mol
LogP4.95
Rot. Bonds12

About (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol

(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol (PubChem CID 69017314) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol.

Molecular Properties

Compound Name(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol
PubChem CID69017314
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol
SMILESC=CCCC(N)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H34N2O/c1-2-3-19-26(29)28(31)27(20-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h2,4-18,26-28,31H,1,3,19-22,29H2/t26?,27-,28+/m0/s1
InChIKeyADFDCLZMYOUCFM-GUQXXGRISA-N
XLogP4.95
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenylhex-5-en-2-ol
CID 102339258
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
(2S,4R)-1-phenyloct-7-ene-2,4-diol
CID 102019922
(2S,3S,4S)-2-(dibenzylamino)-4-methyl-1-pyridin-3-ylhex-5-en-3-ol
CID 118347056
(2R,3S)-1-chloro-3-(dibenzylamino)-4-phenylbutan-2-ol;hydrochloride
CID 69339752
(2S,3R,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315874
(2S,3S,4R)-2-(dibenzylamino)-4-diphenylphosphoryl-1-phenylpentan-3-ol
CID 15315873
(2R)-N,N-dibenzyl-1-phenylpent-4-en-2-amine
CID 162403052

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol?
The IUPAC name of (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol (CID 69017314) is (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol.
What is the SMILES notation for (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol?
The canonical SMILES for (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol is C=CCCC(N)[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol?
The InChIKey is ADFDCLZMYOUCFM-GUQXXGRISA-N. The full InChI is InChI=1S/C28H34N2O/c1-2-3-19-26(29)28(31)27(20-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h2,4-18,26-28,31H,1,3,19-22,29H2/t26?,27-,28+/m0/s1.
What are the key properties of (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol?
(2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol has a molecular weight of 414.59 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-amino-2-(dibenzylamino)-1-phenyloct-7-en-3-ol is sourced from PubChem (CID 69017314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).