2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile

C16H17N3O — CID 79589430

IUPAC2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCN(C)c1ccc(N)c(OCc2ccccc2C#N)c1
InChIInChI=1S/C16H17N3O/c1-19(2)14-7-8-15(18)16(9-14)20-11-13-6-4-3-5-12(13)10-17/h3-9H,11,18H2,1-2H3
InChIKeyBMPWCTGRMZWQQL-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

About 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile

2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile (PubChem CID 79589430) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
PubChem CID79589430
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCN(C)c1ccc(N)c(OCc2ccccc2C#N)c1
InChIInChI=1S/C16H17N3O/c1-19(2)14-7-8-15(18)16(9-14)20-11-13-6-4-3-5-12(13)10-17/h3-9H,11,18H2,1-2H3
InChIKeyBMPWCTGRMZWQQL-UHFFFAOYSA-N
XLogP2.79
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-chlorophenoxy)methyl]benzonitrile
CID 24704666
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
2-[(4-ethylphenyl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79589331
2-[(2-bromo-4-fluorophenyl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79589078
2-amino-5-[(2-methoxyphenyl)methyl-methylamino]benzonitrile
CID 115499202
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
4-N,4-N-dimethyl-2-(3-phenylpropoxy)benzene-1,4-diamine
CID 79588899
2-[2-amino-5-(dimethylamino)phenoxy]-3-chloropyridine-4-carbonitrile
CID 107061103
2-[2-amino-5-(dimethylamino)phenoxy]ethanol
CID 79589167
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile (CID 79589430) is 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile is CN(C)c1ccc(N)c(OCc2ccccc2C#N)c1.
What is the InChIKey of 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The InChIKey is BMPWCTGRMZWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19(2)14-7-8-15(18)16(9-14)20-11-13-6-4-3-5-12(13)10-17/h3-9H,11,18H2,1-2H3.
What are the key properties of 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile?
2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 79589430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).