5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile

C16H15ClN2O2 — CID 65338380

IUPAC5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2ccc(CN)cc2Cl)cc1C#N
InChIInChI=1S/C16H15ClN2O2/c1-20-15-4-3-12(6-13(15)9-19)10-21-16-5-2-11(8-18)7-14(16)17/h2-7H,8,10,18H2,1H3
InChIKeyOEKRASMTDSFRLJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.26
Rot. Bonds5

About 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile

5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 65338380) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
PubChem CID65338380
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2ccc(CN)cc2Cl)cc1C#N
InChIInChI=1S/C16H15ClN2O2/c1-20-15-4-3-12(6-13(15)9-19)10-21-16-5-2-11(8-18)7-14(16)17/h2-7H,8,10,18H2,1H3
InChIKeyOEKRASMTDSFRLJ-UHFFFAOYSA-N
XLogP3.26
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
[3-chloro-4-[(3,5-dimethylphenyl)methoxy]phenyl]methanamine
CID 54983856
2-methoxy-5-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 65341087
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873
5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339062
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile (CID 65338380) is 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2ccc(CN)cc2Cl)cc1C#N.
What is the InChIKey of 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is OEKRASMTDSFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-15-4-3-12(6-13(15)9-19)10-21-16-5-2-11(8-18)7-14(16)17/h2-7H,8,10,18H2,1H3.
What are the key properties of 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile?
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65338380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).