4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile

C13H18N2O — CID 116940003

IUPAC4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
SMILESCCc1ccc(OC)c(C(N)CCC#N)c1
InChIInChI=1S/C13H18N2O/c1-3-10-6-7-13(16-2)11(9-10)12(15)5-4-8-14/h6-7,9,12H,3-5,15H2,1-2H3
InChIKeyGBDNDKRRJFQUAD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.56
Rot. Bonds5

About 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile

4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile (PubChem CID 116940003) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
PubChem CID116940003
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
SMILESCCc1ccc(OC)c(C(N)CCC#N)c1
InChIInChI=1S/C13H18N2O/c1-3-10-6-7-13(16-2)11(9-10)12(15)5-4-8-14/h6-7,9,12H,3-5,15H2,1-2H3
InChIKeyGBDNDKRRJFQUAD-UHFFFAOYSA-N
XLogP2.56
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
3-amino-3-(5-ethyl-2-methoxyphenyl)propane-1-thiol
CID 116831240
2-amino-2-(5-ethyl-2-methoxyphenyl)ethanethiol
CID 116830495
5-amino-5-(5-ethyl-2-methoxyphenyl)pentan-2-one
CID 116940702
1-(5-ethyl-2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932463
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946337
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
chloro-(5-ethyl-2-methoxyphenyl)methanamine
CID 116947761
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-(5-ethyl-2-methoxyphenyl)-N'-methylmethanediamine
CID 116939309
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
CID 82112548
1-(5-ethyl-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948870

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile?
The IUPAC name of 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile (CID 116940003) is 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile.
What is the SMILES notation for 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile?
The canonical SMILES for 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile is CCc1ccc(OC)c(C(N)CCC#N)c1.
What is the InChIKey of 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile?
The InChIKey is GBDNDKRRJFQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-10-6-7-13(16-2)11(9-10)12(15)5-4-8-14/h6-7,9,12H,3-5,15H2,1-2H3.
What are the key properties of 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile?
4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile is sourced from PubChem (CID 116940003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).