3-(4-amino-2-iodo-N-methylanilino)propanenitrile

C10H12IN3 — CID 66094757

IUPAC3-(4-amino-2-iodo-N-methylanilino)propanenitrile
SMILESCN(CCC#N)c1ccc(N)cc1I
InChIInChI=1S/C10H12IN3/c1-14(6-2-5-12)10-4-3-8(13)7-9(10)11/h3-4,7H,2,6,13H2,1H3
InChIKeyJCIUUIZEOHBHKM-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.22
Rot. Bonds3

About 3-(4-amino-2-iodo-N-methylanilino)propanenitrile

3-(4-amino-2-iodo-N-methylanilino)propanenitrile (PubChem CID 66094757) has the molecular formula C10H12IN3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 3-(4-amino-2-iodo-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-2-iodo-N-methylanilino)propanenitrile
PubChem CID66094757
Molecular FormulaC10H12IN3
Molecular Weight301.13 g/mol
Exact Mass301.01
IUPAC Name3-(4-amino-2-iodo-N-methylanilino)propanenitrile
SMILESCN(CCC#N)c1ccc(N)cc1I
InChIInChI=1S/C10H12IN3/c1-14(6-2-5-12)10-4-3-8(13)7-9(10)11/h3-4,7H,2,6,13H2,1H3
InChIKeyJCIUUIZEOHBHKM-UHFFFAOYSA-N
XLogP2.22
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-iodo-N-methylanilino)propanenitrile?
The IUPAC name of 3-(4-amino-2-iodo-N-methylanilino)propanenitrile (CID 66094757) is 3-(4-amino-2-iodo-N-methylanilino)propanenitrile.
What is the SMILES notation for 3-(4-amino-2-iodo-N-methylanilino)propanenitrile?
The canonical SMILES for 3-(4-amino-2-iodo-N-methylanilino)propanenitrile is CN(CCC#N)c1ccc(N)cc1I.
What is the InChIKey of 3-(4-amino-2-iodo-N-methylanilino)propanenitrile?
The InChIKey is JCIUUIZEOHBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3/c1-14(6-2-5-12)10-4-3-8(13)7-9(10)11/h3-4,7H,2,6,13H2,1H3.
What are the key properties of 3-(4-amino-2-iodo-N-methylanilino)propanenitrile?
3-(4-amino-2-iodo-N-methylanilino)propanenitrile has a molecular weight of 301.13 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-iodo-N-methylanilino)propanenitrile is sourced from PubChem (CID 66094757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).