4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile

C14H19ClN2O2 — CID 104664012

IUPAC4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1cc(Cl)cc(CN)c1OCCC(C)(C)C#N
InChIInChI=1S/C14H19ClN2O2/c1-14(2,9-17)4-5-19-13-10(8-16)6-11(15)7-12(13)18-3/h6-7H,4-5,8,16H2,1-3H3
InChIKeySBDHDRNIAYKWBS-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.13
Rot. Bonds6

About 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile

4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 104664012) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
PubChem CID104664012
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
SMILESCOc1cc(Cl)cc(CN)c1OCCC(C)(C)C#N
InChIInChI=1S/C14H19ClN2O2/c1-14(2,9-17)4-5-19-13-10(8-16)6-11(15)7-12(13)18-3/h6-7H,4-5,8,16H2,1-3H3
InChIKeySBDHDRNIAYKWBS-UHFFFAOYSA-N
XLogP3.13
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
(5-chloro-2-hexoxy-3-methoxyphenyl)methanamine
CID 104664304
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanamine
CID 104664287
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826
4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
CID 65249880
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 104664190
[5-chloro-3-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methanamine
CID 104664167
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile (CID 104664012) is 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile is COc1cc(Cl)cc(CN)c1OCCC(C)(C)C#N.
What is the InChIKey of 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is SBDHDRNIAYKWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-14(2,9-17)4-5-19-13-10(8-16)6-11(15)7-12(13)18-3/h6-7H,4-5,8,16H2,1-3H3.
What are the key properties of 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile?
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 282.77 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 104664012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).