(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride

C9H10BrClN2 — CID 162344433

IUPAC(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m1./s1
InChIKeyXYPSMJYQHVEZBS-SBSPUUFOSA-N
MW261.55 g/mol
LogP2.78
Rot. Bonds2

About (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride (PubChem CID 162344433) has the molecular formula C9H10BrClN2 and a molecular weight of 261.55 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
PubChem CID162344433
Molecular FormulaC9H10BrClN2
Molecular Weight261.55 g/mol
Exact Mass259.97
IUPAC Name(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m1./s1
InChIKeyXYPSMJYQHVEZBS-SBSPUUFOSA-N
XLogP2.78
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3S)-3-amino-3-(5-bromo-3-pyridinyl)propanenitrile;hydrochloride
CID 171259817
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride (CID 162344433) is (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1ccc(Br)cc1.
What is the InChIKey of (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride?
The InChIKey is XYPSMJYQHVEZBS-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H9BrN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride has a molecular weight of 261.55 g/mol, XLogP of 2.78, 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-(4-bromophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 162344433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).