(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride

C9H9Cl3N2 — CID 171260377

IUPAC(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl2N2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1
InChIKeyYOSZXLJFBRXREN-SBSPUUFOSA-N
MW251.54 g/mol
LogP3.33
Rot. Bonds2

About (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride (PubChem CID 171260377) has the molecular formula C9H9Cl3N2 and a molecular weight of 251.54 g/mol. Its IUPAC name is (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
PubChem CID171260377
Molecular FormulaC9H9Cl3N2
Molecular Weight251.54 g/mol
Exact Mass249.98
IUPAC Name(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl2N2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1
InChIKeyYOSZXLJFBRXREN-SBSPUUFOSA-N
XLogP3.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-amino-2-cyanoethyl]-5-chlorobenzonitrile
CID 131062688
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
CID 79118978
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 60788932
(1S)-1-(3,5-dichlorophenyl)-2-fluoroethanamine
CID 124707721
(1R)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 66517114
(3R)-3-amino-3-(3,5-dichlorophenyl)propan-1-ol;hydrochloride
CID 171202547
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(1R)-1-(3,5-dichlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313585
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
CID 55276398

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride (CID 171260377) is (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride?
The InChIKey is YOSZXLJFBRXREN-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H8Cl2N2.ClH/c10-7-3-6(4-8(11)5-7)9(13)1-2-12;/h3-5,9H,1,13H2;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride has a molecular weight of 251.54 g/mol, XLogP of 3.33, 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-(3,5-dichlorophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).