(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol

C22H26N2O — CID 14610936

IUPAC(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol
SMILESOC[C@H](CCn1cccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N2O/c25-19-22(13-16-23-14-7-8-15-23)24(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-12,14-15,22,25H,13,16-19H2/t22-/m0/s1
InChIKeyKIZORXKYJSCLOV-QFIPXVFZSA-N
MW334.46 g/mol
LogP3.94
Rot. Bonds9

About (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol

(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol (PubChem CID 14610936) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol
PubChem CID14610936
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol
SMILESOC[C@H](CCn1cccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H26N2O/c25-19-22(13-16-23-14-7-8-15-23)24(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-12,14-15,22,25H,13,16-19H2/t22-/m0/s1
InChIKeyKIZORXKYJSCLOV-QFIPXVFZSA-N
XLogP3.94
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(dibenzylamino)butane-1,4-diol
CID 122547944
(2S)-2-(dibenzylamino)-3-[3-[(2S)-2-(dibenzylamino)-3-hydroxypropyl]phenyl]propan-1-ol
CID 12990031
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
2-[benzyl-[(2S)-1-hydroxypentan-2-yl]amino]acetonitrile
CID 11550414
(2R)-2-(dibenzylamino)-3-(2-fluorophenyl)propan-1-ol
CID 66639453
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)pentan-1-ol
CID 15420140
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
3-butoxy-2-(dibenzylamino)propan-1-ol
CID 163833677
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
2-[2-(dibenzylamino)-4-hydroxybutyl]isoindole-1,3-dione
CID 85102916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol?
The IUPAC name of (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol (CID 14610936) is (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol.
What is the SMILES notation for (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol?
The canonical SMILES for (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol is OC[C@H](CCn1cccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol?
The InChIKey is KIZORXKYJSCLOV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O/c25-19-22(13-16-23-14-7-8-15-23)24(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-12,14-15,22,25H,13,16-19H2/t22-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol?
(2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol has a molecular weight of 334.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-4-pyrrol-1-ylbutan-1-ol is sourced from PubChem (CID 14610936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).