4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile

C17H23N3O — CID 82823571

IUPAC4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NC2CCN3CCCC23)c1
InChIInChI=1S/C17H23N3O/c18-9-1-2-12-21-15-6-3-5-14(13-15)19-16-8-11-20-10-4-7-17(16)20/h3,5-6,13,16-17,19H,1-2,4,7-8,10-12H2
InChIKeyRALPMHWGMPOLFZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.02
Rot. Bonds6

About 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile

4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile (PubChem CID 82823571) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile
PubChem CID82823571
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NC2CCN3CCCC23)c1
InChIInChI=1S/C17H23N3O/c18-9-1-2-12-21-15-6-3-5-14(13-15)19-16-8-11-20-10-4-7-17(16)20/h3,5-6,13,16-17,19H,1-2,4,7-8,10-12H2
InChIKeyRALPMHWGMPOLFZ-UHFFFAOYSA-N
XLogP3.02
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-propoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853542
4-[3-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
CID 62980984
4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
CID 80705014
2-amino-N-[3-(3-cyanopropoxy)phenyl]cyclopentane-1-carboxamide
CID 64822399
4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
CID 62065096
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
N-[(3-propoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958213
N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853996
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile (CID 82823571) is 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile is N#CCCCOc1cccc(NC2CCN3CCCC23)c1.
What is the InChIKey of 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile?
The InChIKey is RALPMHWGMPOLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c18-9-1-2-12-21-15-6-3-5-14(13-15)19-16-8-11-20-10-4-7-17(16)20/h3,5-6,13,16-17,19H,1-2,4,7-8,10-12H2.
What are the key properties of 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile?
4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile has a molecular weight of 285.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile is sourced from PubChem (CID 82823571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).