5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile

C15H21ClN2O — CID 112615742

IUPAC5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
SMILESCCC(N)Cc1cccc(Cl)c1OCCCCC#N
InChIInChI=1S/C15H21ClN2O/c1-2-13(18)11-12-7-6-8-14(16)15(12)19-10-5-3-4-9-17/h6-8,13H,2-5,10-11,18H2,1H3
InChIKeyUQVLHFNBODEOLC-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.69
Rot. Bonds8

About 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile

5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile (PubChem CID 112615742) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
PubChem CID112615742
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
SMILESCCC(N)Cc1cccc(Cl)c1OCCCCC#N
InChIInChI=1S/C15H21ClN2O/c1-2-13(18)11-12-7-6-8-14(16)15(12)19-10-5-3-4-9-17/h6-8,13H,2-5,10-11,18H2,1H3
InChIKeyUQVLHFNBODEOLC-UHFFFAOYSA-N
XLogP3.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
CID 112615747
4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
CID 112615990

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile?
The IUPAC name of 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile (CID 112615742) is 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile?
The canonical SMILES for 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile is CCC(N)Cc1cccc(Cl)c1OCCCCC#N.
What is the InChIKey of 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile?
The InChIKey is UQVLHFNBODEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-2-13(18)11-12-7-6-8-14(16)15(12)19-10-5-3-4-9-17/h6-8,13H,2-5,10-11,18H2,1H3.
What are the key properties of 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile?
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile is sourced from PubChem (CID 112615742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).