(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile

C10H11BrN2O — CID 131168095

IUPAC(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc([C@H](N)CC#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-14-10-3-2-7(6-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m1/s1
InChIKeyXVJZJNUWFYGDCO-SECBINFHSA-N
MW255.12 g/mol
LogP2.37
Rot. Bonds3

About (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile

(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile (PubChem CID 131168095) has the molecular formula C10H11BrN2O and a molecular weight of 255.12 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
PubChem CID131168095
Molecular FormulaC10H11BrN2O
Molecular Weight255.12 g/mol
Exact Mass254.01
IUPAC Name(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc([C@H](N)CC#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-14-10-3-2-7(6-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m1/s1
InChIKeyXVJZJNUWFYGDCO-SECBINFHSA-N
XLogP2.37
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)but-3-yn-1-amine
CID 114977597
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile (CID 131168095) is (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile is COc1ccc([C@H](N)CC#N)cc1Br.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
The InChIKey is XVJZJNUWFYGDCO-SECBINFHSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-10-3-2-7(6-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile?
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile has a molecular weight of 255.12 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 131168095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).