5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol

C22H34N2O — CID 57097507

IUPAC5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol
SMILESOCCCCCC1(CCCCCCNCc2ccccc2)C=CC=N1
InChIInChI=1S/C22H34N2O/c25-19-10-4-8-15-22(16-11-18-24-22)14-7-1-2-9-17-23-20-21-12-5-3-6-13-21/h3,5-6,11-13,16,18,23,25H,1-2,4,7-10,14-15,17,19-20H2
InChIKeyYHCYFCYEAUNHJN-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.66
Rot. Bonds14

About 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol

5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol (PubChem CID 57097507) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol
PubChem CID57097507
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol
SMILESOCCCCCC1(CCCCCCNCc2ccccc2)C=CC=N1
InChIInChI=1S/C22H34N2O/c25-19-10-4-8-15-22(16-11-18-24-22)14-7-1-2-9-17-23-20-21-12-5-3-6-13-21/h3,5-6,11-13,16,18,23,25H,1-2,4,7-10,14-15,17,19-20H2
InChIKeyYHCYFCYEAUNHJN-UHFFFAOYSA-N
XLogP4.66
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Benzylamino-1-octanol
CID 44629746
10-Benzylamino-1-decanol
CID 44629747
12-Benzylamino-1-dodecanol
CID 44630169
3-[(Z)-17-(benzylamino)heptadec-8-enyl]pentane-1,5-diol;hydrochloride
CID 170843383
6-Propyl-2-benzylamino-1-nonanol
CID 14721993
3-[(Benzylamino)methyl]undecan-1-ol
CID 22067495
6-[6-(Benzylamino)hexylamino]hexan-1-ol
CID 22103996
6-[4-(Benzylamino)butyl-propan-2-ylamino]hexan-1-ol
CID 22104021
6-[3-(Benzylamino)propylamino]hexan-1-ol
CID 22104037
1-[6-(Benzylamino)hexylamino]hexan-1-ol
CID 23217656
3-(Dodecylamino)-3-phenylpentane-1,5-diol
CID 23321613
2-[2-[2-(Benzylamino)ethyl]pyrrol-2-yl]ethanol
CID 57017070

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol?
The IUPAC name of 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol (CID 57097507) is 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol?
The canonical SMILES for 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol is OCCCCCC1(CCCCCCNCc2ccccc2)C=CC=N1.
What is the InChIKey of 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol?
The InChIKey is YHCYFCYEAUNHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c25-19-10-4-8-15-22(16-11-18-24-22)14-7-1-2-9-17-23-20-21-12-5-3-6-13-21/h3,5-6,11-13,16,18,23,25H,1-2,4,7-10,14-15,17,19-20H2.
What are the key properties of 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol?
5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol has a molecular weight of 342.53 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(benzylamino)hexyl]pyrrol-2-yl]pentan-1-ol is sourced from PubChem (CID 57097507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).