4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile

C16H15ClN2O — CID 102902381

IUPAC4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COCCc2ccccc2N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c17-15-9-12(10-18)5-6-14(15)11-20-8-7-13-3-1-2-4-16(13)19/h1-6,9H,7-8,11,19H2
InChIKeyYMORKIALUPFNCD-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile

4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile (PubChem CID 102902381) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
PubChem CID102902381
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COCCc2ccccc2N)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c17-15-9-12(10-18)5-6-14(15)11-20-8-7-13-3-1-2-4-16(13)19/h1-6,9H,7-8,11,19H2
InChIKeyYMORKIALUPFNCD-UHFFFAOYSA-N
XLogP3.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl]aniline
CID 102902199
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
2-[2-[(4-chloro-3-fluorophenyl)methoxy]ethyl]aniline
CID 107878129
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
3-[2-[(2-chlorophenyl)methoxy]ethoxy]benzonitrile
CID 43289452
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile (CID 102902381) is 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile is N#Cc1ccc(COCCc2ccccc2N)c(Cl)c1.
What is the InChIKey of 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile?
The InChIKey is YMORKIALUPFNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-15-9-12(10-18)5-6-14(15)11-20-8-7-13-3-1-2-4-16(13)19/h1-6,9H,7-8,11,19H2.
What are the key properties of 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile?
4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102902381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).