2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile

C15H21FN2O — CID 107717983

IUPAC2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile
SMILESCCCNC(C)c1ccc(OC(C#N)CC)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-8-18-11(3)14-7-6-13(9-15(14)16)19-12(5-2)10-17/h6-7,9,11-12,18H,4-5,8H2,1-3H3
InChIKeyFSJINMRBXMZXQX-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.57
Rot. Bonds7

About 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile

2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile (PubChem CID 107717983) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile
PubChem CID107717983
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile
SMILESCCCNC(C)c1ccc(OC(C#N)CC)cc1F
InChIInChI=1S/C15H21FN2O/c1-4-8-18-11(3)14-7-6-13(9-15(14)16)19-12(5-2)10-17/h6-7,9,11-12,18H,4-5,8H2,1-3H3
InChIKeyFSJINMRBXMZXQX-UHFFFAOYSA-N
XLogP3.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-fluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 107717617
1-(4-butan-2-yloxy-2-fluorophenyl)-N-ethylethanamine
CID 107717175
1-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylpropan-2-ol
CID 107717911
N-[1-[2-fluoro-4-(2-methoxypropoxy)phenyl]ethyl]propan-1-amine
CID 107717881
N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine
CID 107717623
2-[4-[2-(propylamino)propyl]phenoxy]butanenitrile
CID 115495209
methyl 3-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]propanoate
CID 107717592
N-[1-[4-(2-chloroprop-2-enoxy)-2-fluorophenyl]ethyl]propan-1-amine
CID 107717673
N-[1-(4-cyclohexyloxy-2-fluorophenyl)ethyl]propan-1-amine
CID 107717660
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]pentan-1-amine
CID 43757588
N-[1-[2-fluoro-4-(2-pyrazol-1-ylethoxy)phenyl]ethyl]propan-1-amine
CID 107717703
N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 103780751

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile?
The IUPAC name of 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile (CID 107717983) is 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile is CCCNC(C)c1ccc(OC(C#N)CC)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile?
The InChIKey is FSJINMRBXMZXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-4-8-18-11(3)14-7-6-13(9-15(14)16)19-12(5-2)10-17/h6-7,9,11-12,18H,4-5,8H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile?
2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-(propylamino)ethyl]phenoxy]butanenitrile is sourced from PubChem (CID 107717983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).