2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol

C21H33NO — CID 174381616

IUPAC2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCCC1CC(O)C(=Cc2ccccc2)N1C
InChIInChI=1S/C21H33NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,16,19,21,23H,3-8,12,15,17H2,1-2H3
InChIKeyBKUNFUHAGVFHKP-UHFFFAOYSA-N
MW315.50 g/mol
LogP5.23
Rot. Bonds9

About 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol

2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol (PubChem CID 174381616) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol.

Molecular Properties

Compound Name2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
PubChem CID174381616
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCCC1CC(O)C(=Cc2ccccc2)N1C
InChIInChI=1S/C21H33NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,16,19,21,23H,3-8,12,15,17H2,1-2H3
InChIKeyBKUNFUHAGVFHKP-UHFFFAOYSA-N
XLogP5.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
CID 102367581
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(2E)-2-benzylidene-3-hexylcyclohex-3-en-1-ol
CID 11369258
[(E)-octadec-1-enyl]benzene
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(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
2-octyl-4-phenylcyclohexan-1-ol
CID 63461451
1-methyl-4-nonylazetidin-2-one
CID 70542920
(2S)-1-methyl-2-undecyl-2,3-dihydroindole-6-carboxylic acid
CID 70511754
pentan-1-ol;(E)-stilbene
CID 172553874
6-decyl-1-hydroxy-3-phenylpiperidin-2-one
CID 56985984

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol?
The IUPAC name of 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol (CID 174381616) is 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol.
What is the SMILES notation for 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol?
The canonical SMILES for 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol is CCCCCCCCCC1CC(O)C(=Cc2ccccc2)N1C.
What is the InChIKey of 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol?
The InChIKey is BKUNFUHAGVFHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,16,19,21,23H,3-8,12,15,17H2,1-2H3.
What are the key properties of 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol?
2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol has a molecular weight of 315.50 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol is sourced from PubChem (CID 174381616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).