2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile

C13H17ClN2O — CID 114321896

IUPAC2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(Cl)c1CC(C)N
InChIInChI=1S/C13H17ClN2O/c1-3-10(8-15)17-13-6-4-5-12(14)11(13)7-9(2)16/h4-6,9-10H,3,7,16H2,1-2H3
InChIKeyAIZYRJZFHSZLPT-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile

2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile (PubChem CID 114321896) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
PubChem CID114321896
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(Cl)c1CC(C)N
InChIInChI=1S/C13H17ClN2O/c1-3-10(8-15)17-13-6-4-5-12(14)11(13)7-9(2)16/h4-6,9-10H,3,7,16H2,1-2H3
InChIKeyAIZYRJZFHSZLPT-UHFFFAOYSA-N
XLogP2.91
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-6-(2-methylpropoxy)phenyl]propan-2-amine
CID 114321739
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
1-[2-chloro-6-(4-ethoxyphenoxy)phenyl]propan-2-amine
CID 63816825
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
1-[2-chloro-6-(3-ethoxyphenoxy)phenyl]propan-2-amine
CID 63802149
1-[2-chloro-6-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63815753
1-[2-chloro-6-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-2-amine
CID 63803488
1-[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]propan-2-amine
CID 114321838
ethyl 2-[2-(2-aminopropyl)-3-chlorophenoxy]acetate
CID 114321887
1-[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]propan-2-amine
CID 63815045
1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine
CID 63835456
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile?
The IUPAC name of 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile (CID 114321896) is 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile.
What is the SMILES notation for 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile?
The canonical SMILES for 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile is CCC(C#N)Oc1cccc(Cl)c1CC(C)N.
What is the InChIKey of 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile?
The InChIKey is AIZYRJZFHSZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-10(8-15)17-13-6-4-5-12(14)11(13)7-9(2)16/h4-6,9-10H,3,7,16H2,1-2H3.
What are the key properties of 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile?
2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile has a molecular weight of 252.75 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile is sourced from PubChem (CID 114321896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).