2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile

C15H22N2O — CID 116946337

IUPAC2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(OC)c(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C15H22N2O/c1-5-11-6-7-14(18-4)12(8-11)15(17)13(9-16)10(2)3/h6-8,10,13,15H,5,17H2,1-4H3
InChIKeyWFCVAYVUTDWYKC-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.05
Rot. Bonds5

About 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile

2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946337) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946337
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(OC)c(C(N)C(C#N)C(C)C)c1
InChIInChI=1S/C15H22N2O/c1-5-11-6-7-14(18-4)12(8-11)15(17)13(9-16)10(2)3/h6-8,10,13,15H,5,17H2,1-4H3
InChIKeyWFCVAYVUTDWYKC-UHFFFAOYSA-N
XLogP3.05
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
CID 116940003
chloro-(5-ethyl-2-methoxyphenyl)methanamine
CID 116947761
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946360
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
CID 82112548
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-(5-ethyl-2-methoxyphenyl)-N'-methylmethanediamine
CID 116939309
2-amino-2-(5-ethyl-2-methoxyphenyl)ethanethiol
CID 116830495
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
1-(5-ethyl-2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932463
3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
CID 116831240
4-(5-ethyl-2-methoxyphenyl)pentan-1-amine
CID 112512089

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile (CID 116946337) is 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile is CCc1ccc(OC)c(C(N)C(C#N)C(C)C)c1.
What is the InChIKey of 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is WFCVAYVUTDWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-11-6-7-14(18-4)12(8-11)15(17)13(9-16)10(2)3/h6-8,10,13,15H,5,17H2,1-4H3.
What are the key properties of 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).