2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile

C20H18FN3O — CID 133312428

IUPAC2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2ccnc3cc(F)ccc23)c1
InChIInChI=1S/C20H18FN3O/c1-2-16(12-22)25-17-5-3-4-14(10-17)13-24-19-8-9-23-20-11-15(21)6-7-18(19)20/h3-11,16H,2,13H2,1H3,(H,23,24)
InChIKeyRNMFXFHVOSOAMC-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.67
Rot. Bonds6

About 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile

2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile (PubChem CID 133312428) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
PubChem CID133312428
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2ccnc3cc(F)ccc23)c1
InChIInChI=1S/C20H18FN3O/c1-2-16(12-22)25-17-5-3-4-14(10-17)13-24-19-8-9-23-20-11-15(21)6-7-18(19)20/h3-11,16H,2,13H2,1H3,(H,23,24)
InChIKeyRNMFXFHVOSOAMC-UHFFFAOYSA-N
XLogP4.67
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133388932
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
CID 133471180
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
N'-(3,5-dimethoxyphenyl)-N-(7-fluoroquinolin-4-yl)ethane-1,2-diamine
CID 154864206
N-[[3-[(benzylamino)methyl]phenyl]methyl]-7-ethylquinolin-4-amine
CID 70920378
7-fluoro-N-(3-propan-2-yloxypropyl)quinolin-4-amine
CID 133381963
2-[(7-fluoroquinolin-4-yl)amino]acetic acid
CID 83837512

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile (CID 133312428) is 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cccc(CNc2ccnc3cc(F)ccc23)c1.
What is the InChIKey of 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The InChIKey is RNMFXFHVOSOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-2-16(12-22)25-17-5-3-4-14(10-17)13-24-19-8-9-23-20-11-15(21)6-7-18(19)20/h3-11,16H,2,13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile has a molecular weight of 335.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 133312428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).