3-amino-3-(4-propan-2-ylphenyl)propanenitrile

C12H16N2 — CID 55271456

IUPAC3-amino-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(N)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9,12H,7,14H2,1-2H3
InChIKeySMZAUXVXSQAYGJ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.72
Rot. Bonds3

About 3-amino-3-(4-propan-2-ylphenyl)propanenitrile

3-amino-3-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 55271456) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-amino-3-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(4-propan-2-ylphenyl)propanenitrile
PubChem CID55271456
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-amino-3-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(N)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9,12H,7,14H2,1-2H3
InChIKeySMZAUXVXSQAYGJ-UHFFFAOYSA-N
XLogP2.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(1R)-2-fluoro-1-(4-propan-2-ylphenyl)ethanamine
CID 124704459
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
4-hydroxy-3-methyl-4-(4-propan-2-ylphenyl)butanenitrile
CID 82113940
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-amino-3-(4-propan-2-ylphenyl)propanenitrile (CID 55271456) is 3-amino-3-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(N)CC#N)cc1.
What is the InChIKey of 3-amino-3-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is SMZAUXVXSQAYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9,12H,7,14H2,1-2H3.
What are the key properties of 3-amino-3-(4-propan-2-ylphenyl)propanenitrile?
3-amino-3-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 55271456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).