3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile

C17H17ClN2O — CID 114321709

IUPAC3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)Cc1c(Cl)cccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-12(20)8-15-16(18)6-3-7-17(15)21-11-14-5-2-4-13(9-14)10-19/h2-7,9,12H,8,11,20H2,1H3
InChIKeyOBKLCTZBJOYHNW-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.68
Rot. Bonds5

About 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile

3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile (PubChem CID 114321709) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
PubChem CID114321709
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)Cc1c(Cl)cccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-12(20)8-15-16(18)6-3-7-17(15)21-11-14-5-2-4-13(9-14)10-19/h2-7,9,12H,8,11,20H2,1H3
InChIKeyOBKLCTZBJOYHNW-UHFFFAOYSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
1-[2-chloro-6-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 105407334
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
1-[2-chloro-6-(2-methylpropoxy)phenyl]propan-2-amine
CID 114321739
1-[2-chloro-6-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 114321998
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
1-[2-[(2-bromophenyl)methoxy]-6-chlorophenyl]propan-2-amine
CID 114321926
1-[2-chloro-6-(thiophen-2-ylmethoxy)phenyl]propan-2-amine
CID 113277151
3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
CID 114318352
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile (CID 114321709) is 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile is CC(N)Cc1c(Cl)cccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile?
The InChIKey is OBKLCTZBJOYHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(20)8-15-16(18)6-3-7-17(15)21-11-14-5-2-4-13(9-14)10-19/h2-7,9,12H,8,11,20H2,1H3.
What are the key properties of 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile?
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 114321709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).