2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile

C14H19ClN2O2 — CID 63057712

IUPAC2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-3-12(9-16)19-14-5-4-11(8-13(14)15)10-17-6-7-18-2/h4-5,8,12,17H,3,6-7,10H2,1-2H3
InChIKeyQAJYIJREMVMAEV-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.76
Rot. Bonds8

About 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile

2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile (PubChem CID 63057712) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
PubChem CID63057712
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-3-12(9-16)19-14-5-4-11(8-13(14)15)10-17-6-7-18-2/h4-5,8,12,17H,3,6-7,10H2,1-2H3
InChIKeyQAJYIJREMVMAEV-UHFFFAOYSA-N
XLogP2.76
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.76
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

2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]butanenitrile
CID 63058860
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160
2-[[6-[(2-methoxyethylamino)methyl]-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 63060318
2-[2-methoxy-5-[(2-methoxyethylamino)methyl]phenoxy]propanenitrile
CID 63057613
2-[2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]ethoxy]ethanol
CID 63057204
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899405
N-[[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63056352
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile (CID 63057712) is 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile is CCC(C#N)Oc1ccc(CNCCOC)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile?
The InChIKey is QAJYIJREMVMAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-12(9-16)19-14-5-4-11(8-13(14)15)10-17-6-7-18-2/h4-5,8,12,17H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile?
2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile has a molecular weight of 282.77 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 63057712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).