(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile

C11H14N2O — CID 95436607

IUPAC(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
SMILESCCOc1ccc([C@@H](N)CC#N)cc1
InChIInChI=1S/C11H14N2O/c1-2-14-10-5-3-9(4-6-10)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1
InChIKeyWDGAGUKQFFQUMQ-NSHDSACASA-N
MW190.25 g/mol
LogP2.00
Rot. Bonds4

About (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile

(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile (PubChem CID 95436607) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
PubChem CID95436607
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
SMILESCCOc1ccc([C@@H](N)CC#N)cc1
InChIInChI=1S/C11H14N2O/c1-2-14-10-5-3-9(4-6-10)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1
InChIKeyWDGAGUKQFFQUMQ-NSHDSACASA-N
XLogP2.00
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(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
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile (CID 95436607) is (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile is CCOc1ccc([C@@H](N)CC#N)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile?
The InChIKey is WDGAGUKQFFQUMQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-14-10-5-3-9(4-6-10)11(13)7-8-12/h3-6,11H,2,7,13H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile has a molecular weight of 190.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile is sourced from PubChem (CID 95436607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).