2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine

C13H19FIN3 — CID 114133046

IUPAC2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCC(CNc1cc(F)c(I)cc1N)N(C)C1CC1
InChIInChI=1S/C13H19FIN3/c1-8(18(2)9-3-4-9)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,3-4,7,16H2,1-2H3
InChIKeySWVURHUMYMZIMH-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.91
Rot. Bonds5

About 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine

2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 114133046) has the molecular formula C13H19FIN3 and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID114133046
Molecular FormulaC13H19FIN3
Molecular Weight363.22 g/mol
Exact Mass363.06
IUPAC Name2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine
SMILESCC(CNc1cc(F)c(I)cc1N)N(C)C1CC1
InChIInChI=1S/C13H19FIN3/c1-8(18(2)9-3-4-9)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,3-4,7,16H2,1-2H3
InChIKeySWVURHUMYMZIMH-UHFFFAOYSA-N
XLogP2.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine (CID 114133046) is 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine is CC(CNc1cc(F)c(I)cc1N)N(C)C1CC1.
What is the InChIKey of 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is SWVURHUMYMZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FIN3/c1-8(18(2)9-3-4-9)7-17-13-5-10(14)11(15)6-12(13)16/h5-6,8-9,17H,3-4,7,16H2,1-2H3.
What are the key properties of 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine?
2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 363.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 114133046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).