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

C10H11BrN2 — CID 131026751

IUPAC(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
SMILESCc1ccc([C@H](N)CC#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1
InChIKeyPJIQVSUXBYGHPN-SNVBAGLBSA-N
MW239.12 g/mol
LogP2.67
Rot. Bonds2

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

(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile (PubChem CID 131026751) has the molecular formula C10H11BrN2 and a molecular weight of 239.12 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
PubChem CID131026751
Molecular FormulaC10H11BrN2
Molecular Weight239.12 g/mol
Exact Mass238.01
IUPAC Name(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
SMILESCc1ccc([C@H](N)CC#N)cc1Br
InChIInChI=1S/C10H11BrN2/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1
InChIKeyPJIQVSUXBYGHPN-SNVBAGLBSA-N
XLogP2.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile (CID 131026751) is (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile is Cc1ccc([C@H](N)CC#N)cc1Br.
What is the InChIKey of (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile?
The InChIKey is PJIQVSUXBYGHPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11BrN2/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile?
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile has a molecular weight of 239.12 g/mol, XLogP of 2.67, 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-(3-bromo-4-methylphenyl)propanenitrile is sourced from PubChem (CID 131026751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).