(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile

C11H13BrN2O2 — CID 171259907

IUPAC(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1Br
InChIInChI=1S/C11H13BrN2O2/c1-15-9-5-7(8(14)3-4-13)6-10(16-2)11(9)12/h5-6,8H,3,14H2,1-2H3/t8-/m0/s1
InChIKeyQRTBMIFUYGMQFZ-QMMMGPOBSA-N
MW285.14 g/mol
LogP2.38
Rot. Bonds4

About (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile

(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile (PubChem CID 171259907) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
PubChem CID171259907
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)cc(OC)c1Br
InChIInChI=1S/C11H13BrN2O2/c1-15-9-5-7(8(14)3-4-13)6-10(16-2)11(9)12/h5-6,8H,3,14H2,1-2H3/t8-/m0/s1
InChIKeyQRTBMIFUYGMQFZ-QMMMGPOBSA-N
XLogP2.38
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171221844
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile (CID 171259907) is (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile is COc1cc([C@@H](N)CC#N)cc(OC)c1Br.
What is the InChIKey of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
The InChIKey is QRTBMIFUYGMQFZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-15-9-5-7(8(14)3-4-13)6-10(16-2)11(9)12/h5-6,8H,3,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile has a molecular weight of 285.14 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 171259907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).