(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile

C10H11IN2O — CID 131145897

IUPAC(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)ccc1I
InChIInChI=1S/C10H11IN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyGCZIIEWBSKAVEP-VIFPVBQESA-N
MW302.12 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile

(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile (PubChem CID 131145897) has the molecular formula C10H11IN2O and a molecular weight of 302.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
PubChem CID131145897
Molecular FormulaC10H11IN2O
Molecular Weight302.12 g/mol
Exact Mass301.99
IUPAC Name(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
SMILESCOc1cc([C@@H](N)CC#N)ccc1I
InChIInChI=1S/C10H11IN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1
InChIKeyGCZIIEWBSKAVEP-VIFPVBQESA-N
XLogP2.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
CID 130741212
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propanenitrile
CID 171259907
3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
CID 130043849

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile (CID 131145897) is (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile is COc1cc([C@@H](N)CC#N)ccc1I.
What is the InChIKey of (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile?
The InChIKey is GCZIIEWBSKAVEP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11IN2O/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12/h2-3,6,9H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile has a molecular weight of 302.12 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile is sourced from PubChem (CID 131145897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).