(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile

C11H10N2 — CID 130703519

IUPAC(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
SMILESC#Cc1ccc([C@H](N)CC#N)cc1
InChIInChI=1S/C11H10N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h1,3-6,11H,7,13H2/t11-/m1/s1
InChIKeyZVSANHNOZOTIIG-LLVKDONJSA-N
MW170.21 g/mol
LogP1.58
Rot. Bonds2

About (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile

(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile (PubChem CID 130703519) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
PubChem CID130703519
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
SMILESC#Cc1ccc([C@H](N)CC#N)cc1
InChIInChI=1S/C11H10N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h1,3-6,11H,7,13H2/t11-/m1/s1
InChIKeyZVSANHNOZOTIIG-LLVKDONJSA-N
XLogP1.58
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(4-ethynylphenyl)ethanol
CID 77129671
(1S)-1-(4-ethynylphenyl)propan-1-amine
CID 131144563
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(3R)-3-amino-3-(4-ethynylphenyl)propanoic acid
CID 130649831
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile (CID 130703519) is (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile is C#Cc1ccc([C@H](N)CC#N)cc1.
What is the InChIKey of (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile?
The InChIKey is ZVSANHNOZOTIIG-LLVKDONJSA-N. The full InChI is InChI=1S/C11H10N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h1,3-6,11H,7,13H2/t11-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile?
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile has a molecular weight of 170.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-ethynylphenyl)propanenitrile is sourced from PubChem (CID 130703519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).