2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile

C22H23N3O2 — CID 133388932

IUPAC2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNc2ccnc3c(C)cccc23)ccc1OC
InChIInChI=1S/C22H23N3O2/c1-4-17(13-23)27-21-12-16(8-9-20(21)26-3)14-25-19-10-11-24-22-15(2)6-5-7-18(19)22/h5-12,17H,4,14H2,1-3H3,(H,24,25)
InChIKeyMBOJIZPKALHOGC-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile

2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile (PubChem CID 133388932) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
PubChem CID133388932
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(CNc2ccnc3c(C)cccc23)ccc1OC
InChIInChI=1S/C22H23N3O2/c1-4-17(13-23)27-21-12-16(8-9-20(21)26-3)14-25-19-10-11-24-22-15(2)6-5-7-18(19)22/h5-12,17H,4,14H2,1-3H3,(H,24,25)
InChIKeyMBOJIZPKALHOGC-UHFFFAOYSA-N
XLogP4.84
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methoxy-N-[(4-methylphenyl)methyl]quinolin-4-amine
CID 178086355
N-[(3,4-dimethoxyphenyl)methyl]-8-methylquinoline-5-sulfonamide
CID 134034376
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
2,3-dimethyl-1-[(8-methylquinolin-4-yl)amino]pentan-2-ol
CID 133388865
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-3-methylaniline;molecular hydrogen
CID 164870346
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-methylquinolin-4-amine
CID 133405681
4-[[(8-methylquinolin-5-yl)amino]methyl]phenol
CID 43731510
8-methyl-N-[2-(6-methyl-3-pyridinyl)ethyl]quinolin-4-amine
CID 133388769
4-[(2-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106787767
N-[(4-bromo-3-fluorophenyl)methyl]-8-methylquinolin-5-amine
CID 81431405
3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile (CID 133388932) is 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cc(CNc2ccnc3c(C)cccc23)ccc1OC.
What is the InChIKey of 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
The InChIKey is MBOJIZPKALHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-17(13-23)27-21-12-16(8-9-20(21)26-3)14-25-19-10-11-24-22-15(2)6-5-7-18(19)22/h5-12,17H,4,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile?
2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile has a molecular weight of 361.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[[(8-methylquinolin-4-yl)amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 133388932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).