2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile

C11H13ClN2O — CID 59710658

IUPAC2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile
SMILESCCC(N)(C#N)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c1-2-11(14,7-13)8-15-10-5-3-9(12)4-6-10/h3-6H,2,8,14H2,1H3
InChIKeyJLCNCBHITJXSJR-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.35
Rot. Bonds4

About 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile

2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile (PubChem CID 59710658) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile.

Molecular Properties

Compound Name2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile
PubChem CID59710658
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile
SMILESCCC(N)(C#N)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c1-2-11(14,7-13)8-15-10-5-3-9(12)4-6-10/h3-6H,2,8,14H2,1H3
InChIKeyJLCNCBHITJXSJR-UHFFFAOYSA-N
XLogP2.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2-amino-3-(4-chlorophenoxy)propanenitrile
CID 55270020
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
N-[1-(4-chlorophenoxy)-2-cyanobutan-2-yl]-2-(3-chlorophenyl)acetamide
CID 10177589
2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile
CID 106805172
5-(4-chlorophenoxy)-2,2-diethylpentan-1-amine
CID 82138894
3-[(4-chlorophenoxy)methyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 70373575
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6458719
3-amino-4-(4-chlorophenoxy)butanenitrile
CID 82126783
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
2-amino-3-(4-chlorophenyl)-2-methylpropanenitrile
CID 82076008

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile?
The IUPAC name of 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile (CID 59710658) is 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile.
What is the SMILES notation for 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile?
The canonical SMILES for 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile is CCC(N)(C#N)COc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile?
The InChIKey is JLCNCBHITJXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-2-11(14,7-13)8-15-10-5-3-9(12)4-6-10/h3-6H,2,8,14H2,1H3.
What are the key properties of 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile?
2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile is sourced from PubChem (CID 59710658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).