2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile

C16H16N2O — CID 54930897

IUPAC2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CCN)c1
InChIInChI=1S/C16H16N2O/c17-9-8-13-4-3-7-16(10-13)19-12-15-6-2-1-5-14(15)11-18/h1-7,10H,8-9,12,17H2
InChIKeySRFRCUJOGFCISU-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.64
Rot. Bonds5

About 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile

2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile (PubChem CID 54930897) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
PubChem CID54930897
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(CCN)c1
InChIInChI=1S/C16H16N2O/c17-9-8-13-4-3-7-16(10-13)19-12-15-6-2-1-5-14(15)11-18/h1-7,10H,8-9,12,17H2
InChIKeySRFRCUJOGFCISU-UHFFFAOYSA-N
XLogP2.64
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339062
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-[[3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 119126398
2-[[3-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111469092
2-[[3-[(2-ethylsulfonylethylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126397
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-[[3-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 119126366
2-[3-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 61482133
2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
CID 58022209
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 168590728

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile (CID 54930897) is 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(CCN)c1.
What is the InChIKey of 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile?
The InChIKey is SRFRCUJOGFCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-9-8-13-4-3-7-16(10-13)19-12-15-6-2-1-5-14(15)11-18/h1-7,10H,8-9,12,17H2.
What are the key properties of 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile?
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 54930897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).