(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol

C29H35NO — CID 100987217

IUPAC(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol
SMILESC=C[C@](O)(CCCC)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO/c1-3-5-21-29(31,4-2)28(22-25-15-9-6-10-16-25)30(23-26-17-11-7-12-18-26)24-27-19-13-8-14-20-27/h4,6-20,28,31H,2-3,5,21-24H2,1H3/t28-,29-/m0/s1
InChIKeyFHNBBYPNLGMJLD-VMPREFPWSA-N
MW413.61 g/mol
LogP6.41
Rot. Bonds12

About (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol

(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol (PubChem CID 100987217) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol
PubChem CID100987217
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol
SMILESC=C[C@](O)(CCCC)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO/c1-3-5-21-29(31,4-2)28(22-25-15-9-6-10-16-25)30(23-26-17-11-7-12-18-26)24-27-19-13-8-14-20-27/h4,6-20,28,31H,2-3,5,21-24H2,1H3/t28-,29-/m0/s1
InChIKeyFHNBBYPNLGMJLD-VMPREFPWSA-N
XLogP6.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol
CID 12022251
3-benzylhept-1-en-3-amine
CID 174302604
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2R)-N,N-dibenzyl-1-phenylpent-4-en-2-amine
CID 162403052
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
CID 102512935
N,N-dibenzyl-2-methyl-1-phenylhexan-2-amine
CID 164668380
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
5-[(1S)-2-phenyl-1-(propan-2-ylamino)ethyl]nonan-5-ol
CID 101471980
N,N-diethyl-1,1,1-trifluoro-3-phenylpropan-2-amine
CID 101465412
3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol
CID 57156089
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304
N,N-dibenzyl-3-methylheptan-3-amine
CID 164668379

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol?
The IUPAC name of (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol (CID 100987217) is (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol.
What is the SMILES notation for (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol?
The canonical SMILES for (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol is C=C[C@](O)(CCCC)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol?
The InChIKey is FHNBBYPNLGMJLD-VMPREFPWSA-N. The full InChI is InChI=1S/C29H35NO/c1-3-5-21-29(31,4-2)28(22-25-15-9-6-10-16-25)30(23-26-17-11-7-12-18-26)24-27-19-13-8-14-20-27/h4,6-20,28,31H,2-3,5,21-24H2,1H3/t28-,29-/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol?
(3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol has a molecular weight of 413.61 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(dibenzylamino)-2-phenylethyl]hept-1-en-3-ol is sourced from PubChem (CID 100987217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).