2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile

C12H15ClN2O — CID 112615753

IUPAC2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
SMILESCCC(N)Cc1cccc(Cl)c1OCC#N
InChIInChI=1S/C12H15ClN2O/c1-2-10(15)8-9-4-3-5-11(13)12(9)16-7-6-14/h3-5,10H,2,7-8,15H2,1H3
InChIKeyIWCHMXOENGDTQJ-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.52
Rot. Bonds5

About 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile

2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile (PubChem CID 112615753) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
PubChem CID112615753
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
SMILESCCC(N)Cc1cccc(Cl)c1OCC#N
InChIInChI=1S/C12H15ClN2O/c1-2-10(15)8-9-4-3-5-11(13)12(9)16-7-6-14/h3-5,10H,2,7-8,15H2,1H3
InChIKeyIWCHMXOENGDTQJ-UHFFFAOYSA-N
XLogP2.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 112615794
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
CID 112615747
4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
2-(2,6-dichlorophenoxy)acetonitrile
CID 2799245
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
1-[3-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]butan-2-amine
CID 102878225
1-[3-chloro-2-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]butan-2-amine
CID 115958488
2-[2-(2-aminopropyl)-6-bromophenoxy]acetonitrile
CID 61392513

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile?
The IUPAC name of 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile (CID 112615753) is 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile?
The canonical SMILES for 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile is CCC(N)Cc1cccc(Cl)c1OCC#N.
What is the InChIKey of 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile?
The InChIKey is IWCHMXOENGDTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-10(15)8-9-4-3-5-11(13)12(9)16-7-6-14/h3-5,10H,2,7-8,15H2,1H3.
What are the key properties of 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile?
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile is sourced from PubChem (CID 112615753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).