3-amino-4-(4-chlorophenoxy)butanenitrile

C10H11ClN2O — CID 82126783

IUPAC3-amino-4-(4-chlorophenoxy)butanenitrile
SMILESN#CCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O/c11-8-1-3-10(4-2-8)14-7-9(13)5-6-12/h1-4,9H,5,7,13H2
InChIKeyRVVMCKCYUWHXBT-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-4-(4-chlorophenoxy)butanenitrile

3-amino-4-(4-chlorophenoxy)butanenitrile (PubChem CID 82126783) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 3-amino-4-(4-chlorophenoxy)butanenitrile.

Molecular Properties

Compound Name3-amino-4-(4-chlorophenoxy)butanenitrile
PubChem CID82126783
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name3-amino-4-(4-chlorophenoxy)butanenitrile
SMILESN#CCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O/c11-8-1-3-10(4-2-8)14-7-9(13)5-6-12/h1-4,9H,5,7,13H2
InChIKeyRVVMCKCYUWHXBT-UHFFFAOYSA-N
XLogP1.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 55270020
1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
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1-(4-chlorophenoxy)-3-propoxypropan-2-amine
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1-(4-chlorophenoxy)-3-(2-chlorophenyl)propan-2-amine
CID 105096248
1-(4-chlorophenoxy)-3-(4-ethylphenyl)propan-2-amine
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1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001
1-(4-chlorophenoxy)-3-(2-fluorophenyl)propan-2-amine
CID 105090089
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
1-(4-chlorophenoxy)-4-thiophen-3-ylbutan-2-amine
CID 105147757
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenoxy)propan-2-amine
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1-(2-chloro-4-methylphenyl)-3-(4-chlorophenoxy)propan-2-amine
CID 106867316

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorophenoxy)butanenitrile?
The IUPAC name of 3-amino-4-(4-chlorophenoxy)butanenitrile (CID 82126783) is 3-amino-4-(4-chlorophenoxy)butanenitrile.
What is the SMILES notation for 3-amino-4-(4-chlorophenoxy)butanenitrile?
The canonical SMILES for 3-amino-4-(4-chlorophenoxy)butanenitrile is N#CCC(N)COc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-(4-chlorophenoxy)butanenitrile?
The InChIKey is RVVMCKCYUWHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-8-1-3-10(4-2-8)14-7-9(13)5-6-12/h1-4,9H,5,7,13H2.
What are the key properties of 3-amino-4-(4-chlorophenoxy)butanenitrile?
3-amino-4-(4-chlorophenoxy)butanenitrile has a molecular weight of 210.66 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorophenoxy)butanenitrile is sourced from PubChem (CID 82126783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).