1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol

C93H170N12O6 — CID 159312532

IUPAC1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol
SMILESC1=CCN(Cc2ccccc2)C1.C=CCCN1CCCC1.CCCCCN1CCCC1.CCCCN1CCCC1.CCN1CCC(O)C1.CCN1CCCC1.CN1CCC(O)C1.CN1CCCC1.OC1CCN(Cc2ccccc2)C1.OCC(O)CN1CCCC1.OCCN1CCCC1.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15NO.C11H15N.C11H13N.C9H19N.C8H17N.C8H15N.C7H15NO2.2C6H13NO.C6H13N.C5H11NO.C5H11N/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-2-3-4-7-10-8-5-6-9-10;2*1-2-3-6-9-7-4-5-8-9;9-6-7(10)5-8-3-1-2-4-8;1-2-7-4-3-6(8)5-7;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6/h1-5,11,13H,6-9H2;1-3,6-7H,4-5,8-10H2;1-7H,8-10H2;2-9H2,1H3;2-8H2,1H3;2H,1,3-8H2;7,9-10H,1-6H2;6,8H,2-5H2,1H3;8H,1-6H2;2-6H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3
InChIKeyLCSOONPVHMOUAV-UHFFFAOYSA-N
MW1552.46 g/mol
LogP12.49
Rot. Bonds23

About 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol

1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol (PubChem CID 159312532) has the molecular formula C93H170N12O6 and a molecular weight of 1552.46 g/mol. Its IUPAC name is 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol.

Molecular Properties

Compound Name1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol
PubChem CID159312532
Molecular FormulaC93H170N12O6
Molecular Weight1552.46 g/mol
Exact Mass1551.34
IUPAC Name1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol
SMILESC1=CCN(Cc2ccccc2)C1.C=CCCN1CCCC1.CCCCCN1CCCC1.CCCCN1CCCC1.CCN1CCC(O)C1.CCN1CCCC1.CN1CCC(O)C1.CN1CCCC1.OC1CCN(Cc2ccccc2)C1.OCC(O)CN1CCCC1.OCCN1CCCC1.c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C11H15NO.C11H15N.C11H13N.C9H19N.C8H17N.C8H15N.C7H15NO2.2C6H13NO.C6H13N.C5H11NO.C5H11N/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-2-3-4-7-10-8-5-6-9-10;2*1-2-3-6-9-7-4-5-8-9;9-6-7(10)5-8-3-1-2-4-8;1-2-7-4-3-6(8)5-7;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6/h1-5,11,13H,6-9H2;1-3,6-7H,4-5,8-10H2;1-7H,8-10H2;2-9H2,1H3;2-8H2,1H3;2H,1,3-8H2;7,9-10H,1-6H2;6,8H,2-5H2,1H3;8H,1-6H2;2-6H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3
InChIKeyLCSOONPVHMOUAV-UHFFFAOYSA-N
XLogP12.49
TPSA160.26 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001552.46
LogP ≤ 512.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol?
The IUPAC name of 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol (CID 159312532) is 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol.
What is the SMILES notation for 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol?
The canonical SMILES for 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol is C1=CCN(Cc2ccccc2)C1.C=CCCN1CCCC1.CCCCCN1CCCC1.CCCCN1CCCC1.CCN1CCC(O)C1.CCN1CCCC1.CN1CCC(O)C1.CN1CCCC1.OC1CCN(Cc2ccccc2)C1.OCC(O)CN1CCCC1.OCCN1CCCC1.c1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol?
The InChIKey is LCSOONPVHMOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C11H15N.C11H13N.C9H19N.C8H17N.C8H15N.C7H15NO2.2C6H13NO.C6H13N.C5H11NO.C5H11N/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10;2*1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-2-3-4-7-10-8-5-6-9-10;2*1-2-3-6-9-7-4-5-8-9;9-6-7(10)5-8-3-1-2-4-8;1-2-7-4-3-6(8)5-7;8-6-5-7-3-1-2-4-7;1-2-7-5-3-4-6-7;1-6-3-2-5(7)4-6;1-6-4-2-3-5-6/h1-5,11,13H,6-9H2;1-3,6-7H,4-5,8-10H2;1-7H,8-10H2;2-9H2,1H3;2-8H2,1H3;2H,1,3-8H2;7,9-10H,1-6H2;6,8H,2-5H2,1H3;8H,1-6H2;2-6H2,1H3;5,7H,2-4H2,1H3;2-5H2,1H3.
What are the key properties of 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol?
1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol has a molecular weight of 1552.46 g/mol, XLogP of 12.49, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-dihydropyrrole;1-benzylpyrrolidine;1-benzylpyrrolidin-3-ol;1-but-3-enylpyrrolidine;1-butylpyrrolidine;1-ethylpyrrolidine;1-ethylpyrrolidin-3-ol;1-methylpyrrolidine;1-methylpyrrolidin-3-ol;1-pentylpyrrolidine;2-pyrrolidin-1-ylethanol;3-pyrrolidin-1-ylpropane-1,2-diol is sourced from PubChem (CID 159312532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).