(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile

C12H13BrN2 — CID 170711317

IUPAC(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile
SMILESC/C=C/c1cc(Br)ccc1C[C@H](N)C#N
InChIInChI=1S/C12H13BrN2/c1-2-3-9-6-11(13)5-4-10(9)7-12(15)8-14/h2-6,12H,7,15H2,1H3/b3-2+/t12-/m0/s1
InChIKeyYDMYIOZHWFOFPH-JDGPPOGSSA-N
MW265.15 g/mol
LogP2.88
Rot. Bonds3

About (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile

(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile (PubChem CID 170711317) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile
PubChem CID170711317
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile
SMILESC/C=C/c1cc(Br)ccc1C[C@H](N)C#N
InChIInChI=1S/C12H13BrN2/c1-2-3-9-6-11(13)5-4-10(9)7-12(15)8-14/h2-6,12H,7,15H2,1H3/b3-2+/t12-/m0/s1
InChIKeyYDMYIOZHWFOFPH-JDGPPOGSSA-N
XLogP2.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-1-prop-1-enylbenzene
CID 139726331
2-amino-3-(5-bromo-1-benzothiophen-2-yl)propanenitrile
CID 90441126
(2S)-2-amino-3-[4-[4-[(2R)-2-amino-2-cyanoethyl]-2,3-difluorophenyl]-2,3-difluorophenyl]propanenitrile
CID 145148112
4-bromo-1-ethenyl-2-[(Z)-prop-1-enyl]benzene;ethane
CID 142150978
2-amino-4-(4-bromophenyl)butanenitrile
CID 84727888
N-[4-bromo-2-[(Z)-prop-1-enyl]phenyl]methanimine
CID 135128411
3-[(2-amino-4-bromophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 114380423
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 122131471
2-(2-aminobutyl)-5-bromo-N,N-diethylaniline
CID 63787244
1-(4-bromo-2-tert-butylsulfanylphenyl)propan-2-amine
CID 63835990
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
2-amino-3-(2,3-dichlorophenyl)propanenitrile
CID 152753494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile?
The IUPAC name of (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile (CID 170711317) is (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile?
The canonical SMILES for (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile is C/C=C/c1cc(Br)ccc1C[C@H](N)C#N.
What is the InChIKey of (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile?
The InChIKey is YDMYIOZHWFOFPH-JDGPPOGSSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-2-3-9-6-11(13)5-4-10(9)7-12(15)8-14/h2-6,12H,7,15H2,1H3/b3-2+/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile?
(2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile has a molecular weight of 265.15 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-bromo-2-[(E)-prop-1-enyl]phenyl]propanenitrile is sourced from PubChem (CID 170711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).