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

C16H24N2O2 — CID 60881898

IUPAC4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1cccc(OCC)c1OCCCC#N
InChIInChI=1S/C16H24N2O2/c1-3-11-18-13-14-8-7-9-15(19-4-2)16(14)20-12-6-5-10-17/h7-9,18H,3-6,11-13H2,1-2H3
InChIKeyPAWVMUJLVSACSU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.27
Rot. Bonds10

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

4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile (PubChem CID 60881898) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
PubChem CID60881898
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1cccc(OCC)c1OCCCC#N
InChIInChI=1S/C16H24N2O2/c1-3-11-18-13-14-8-7-9-15(19-4-2)16(14)20-12-6-5-10-17/h7-9,18H,3-6,11-13H2,1-2H3
InChIKeyPAWVMUJLVSACSU-UHFFFAOYSA-N
XLogP3.27
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-ethoxy-6-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 63057649
4-[2-chloro-6-(propylaminomethyl)phenoxy]butanenitrile
CID 112609440
5-[2-ethoxy-6-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62229697
5-[2-(aminomethyl)-6-ethoxyphenoxy]pentanenitrile
CID 54966365
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetonitrile
CID 60882840
1-(3-ethoxy-2-propoxyphenyl)-N-methylmethanamine
CID 43213948
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
N-[(3-methoxy-2-pent-3-ynoxyphenyl)methyl]propan-1-amine
CID 104804602
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65246924

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile (CID 60881898) is 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile is CCCNCc1cccc(OCC)c1OCCCC#N.
What is the InChIKey of 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile?
The InChIKey is PAWVMUJLVSACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-11-18-13-14-8-7-9-15(19-4-2)16(14)20-12-6-5-10-17/h7-9,18H,3-6,11-13H2,1-2H3.
What are the key properties of 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile?
4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile has a molecular weight of 276.38 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxy-6-(propylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 60881898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).