(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride

C9H11Cl2N3 — CID 171260647

IUPAC(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C9H10ClN3.ClH/c10-6-1-2-8(12)7(5-6)9(13)3-4-11;/h1-2,5,9H,3,12-13H2;1H/t9-;/m1./s1
InChIKeyIQSMDVHSVOBXHM-SBSPUUFOSA-N
MW232.11 g/mol
LogP2.26
Rot. Bonds2

About (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride (PubChem CID 171260647) has the molecular formula C9H11Cl2N3 and a molecular weight of 232.11 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
PubChem CID171260647
Molecular FormulaC9H11Cl2N3
Molecular Weight232.11 g/mol
Exact Mass231.03
IUPAC Name(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C9H10ClN3.ClH/c10-6-1-2-8(12)7(5-6)9(13)3-4-11;/h1-2,5,9H,3,12-13H2;1H/t9-;/m1./s1
InChIKeyIQSMDVHSVOBXHM-SBSPUUFOSA-N
XLogP2.26
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
CID 171233845
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
(3S)-3-amino-3-(4,5-dichloro-2-hydroxyphenyl)propanenitrile
CID 130987877
(3R)-3-amino-3-(5-amino-2,4-difluorophenyl)propanenitrile
CID 130655547

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride (CID 171260647) is (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@@H](N)c1cc(Cl)ccc1N.
What is the InChIKey of (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride?
The InChIKey is IQSMDVHSVOBXHM-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H10ClN3.ClH/c10-6-1-2-8(12)7(5-6)9(13)3-4-11;/h1-2,5,9H,3,12-13H2;1H/t9-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride has a molecular weight of 232.11 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).