(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride

C9H10ClIN2 — CID 171259922

IUPAC(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C9H9IN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m0./s1
InChIKeyZXJRCSZNDYHOFC-FVGYRXGTSA-N
MW308.55 g/mol
LogP2.63
Rot. Bonds2

About (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride (PubChem CID 171259922) has the molecular formula C9H10ClIN2 and a molecular weight of 308.55 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
PubChem CID171259922
Molecular FormulaC9H10ClIN2
Molecular Weight308.55 g/mol
Exact Mass307.96
IUPAC Name(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C9H9IN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m0./s1
InChIKeyZXJRCSZNDYHOFC-FVGYRXGTSA-N
XLogP2.63
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
1-(4-iodophenyl)pent-3-yn-1-amine
CID 115819140
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(1R)-1-(4-iodophenyl)ethane-1,2-diamine;hydrochloride
CID 171222425
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
N-[4-[(1S)-1-amino-2-cyanoethyl]phenyl]acetamide;hydrochloride
CID 171259999
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride (CID 171259922) is (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1ccc(I)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride?
The InChIKey is ZXJRCSZNDYHOFC-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H9IN2.ClH/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-4,9H,5,12H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride has a molecular weight of 308.55 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).