4-amino-4-(4-ethoxyphenyl)butanenitrile

C12H16N2O — CID 116939991

IUPAC4-amino-4-(4-ethoxyphenyl)butanenitrile
SMILESCCOc1ccc(C(N)CCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13/h5-8,12H,2-4,14H2,1H3
InChIKeyMUXHMWZQEOIESM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds5

About 4-amino-4-(4-ethoxyphenyl)butanenitrile

4-amino-4-(4-ethoxyphenyl)butanenitrile (PubChem CID 116939991) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-amino-4-(4-ethoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(4-ethoxyphenyl)butanenitrile
PubChem CID116939991
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-amino-4-(4-ethoxyphenyl)butanenitrile
SMILESCCOc1ccc(C(N)CCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13/h5-8,12H,2-4,14H2,1H3
InChIKeyMUXHMWZQEOIESM-UHFFFAOYSA-N
XLogP2.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
3-amino-3-(4-ethoxyphenyl)propan-1-ol
CID 3846701
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228
1-(4-ethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112517875
(1R)-1-(4-ethoxyphenyl)pentane-1,5-diamine
CID 171200692
(1S)-1-(4-ethoxyphenyl)pent-4-en-1-amine
CID 171220253
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propan-1-amine
CID 105140871
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-ethoxyphenyl)butanenitrile?
The IUPAC name of 4-amino-4-(4-ethoxyphenyl)butanenitrile (CID 116939991) is 4-amino-4-(4-ethoxyphenyl)butanenitrile.
What is the SMILES notation for 4-amino-4-(4-ethoxyphenyl)butanenitrile?
The canonical SMILES for 4-amino-4-(4-ethoxyphenyl)butanenitrile is CCOc1ccc(C(N)CCC#N)cc1.
What is the InChIKey of 4-amino-4-(4-ethoxyphenyl)butanenitrile?
The InChIKey is MUXHMWZQEOIESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-15-11-7-5-10(6-8-11)12(14)4-3-9-13/h5-8,12H,2-4,14H2,1H3.
What are the key properties of 4-amino-4-(4-ethoxyphenyl)butanenitrile?
4-amino-4-(4-ethoxyphenyl)butanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-ethoxyphenyl)butanenitrile is sourced from PubChem (CID 116939991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).