4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile

C14H19ClN2O — CID 112609440

IUPAC4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1cccc(Cl)c1OCCCC#N
InChIInChI=1S/C14H19ClN2O/c1-2-9-17-11-12-6-5-7-13(15)14(12)18-10-4-3-8-16/h5-7,17H,2-4,9-11H2,1H3
InChIKeyPYAGPQUNSSLCLB-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.52
Rot. Bonds8

About 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile

4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile (PubChem CID 112609440) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
PubChem CID112609440
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1cccc(Cl)c1OCCCC#N
InChIInChI=1S/C14H19ClN2O/c1-2-9-17-11-12-6-5-7-13(15)14(12)18-10-4-3-8-16/h5-7,17H,2-4,9-11H2,1H3
InChIKeyPYAGPQUNSSLCLB-UHFFFAOYSA-N
XLogP3.52
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.52
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

4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
CID 60881898
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
N-[(2-but-2-ynoxy-3-chlorophenyl)methyl]propan-1-amine
CID 112609473
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 112610606
N-[(3-chloro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 112609432
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
4-[2-ethoxy-6-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057649
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
propan-2-yl 2-[2-chloro-6-(propylaminomethyl)phenoxy]acetate
CID 115953158
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]ethanamine
CID 112609238

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile (CID 112609440) is 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile is CCCNCc1cccc(Cl)c1OCCCC#N.
What is the InChIKey of 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile?
The InChIKey is PYAGPQUNSSLCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-2-9-17-11-12-6-5-7-13(15)14(12)18-10-4-3-8-16/h5-7,17H,2-4,9-11H2,1H3.
What are the key properties of 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile?
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 112609440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).