4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine

C13H21FIN3 — CID 106036670

IUPAC4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCNc1cc(F)c(I)cc1N
InChIInChI=1S/C13H21FIN3/c1-9(2)18(3)6-4-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,4-6,16H2,1-3H3
InChIKeyXVCGUBPQOHWIQI-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.15
Rot. Bonds6

About 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine

4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine (PubChem CID 106036670) has the molecular formula C13H21FIN3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
PubChem CID106036670
Molecular FormulaC13H21FIN3
Molecular Weight365.23 g/mol
Exact Mass365.08
IUPAC Name4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCNc1cc(F)c(I)cc1N
InChIInChI=1S/C13H21FIN3/c1-9(2)18(3)6-4-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,4-6,16H2,1-3H3
InChIKeyXVCGUBPQOHWIQI-UHFFFAOYSA-N
XLogP3.15
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1,2-Ethanediamine, N1,N1-diethyl-N2-phenyl-
CID 74271
N-(2-aminophenyl)-N-cyclohexylamine
CID 1517328
5-Fluoro-2-(4-methylpiperazin-1-yl)aniline
CID 6485406
N-(3-fluorophenyl)-1-methylpiperidin-4-amine
CID 868430
N1-propylbenzene-1,2-diamine
CID 4962638
Benzenamine, 4-fluoro-N-(1-methylethyl)-
CID 154403
N1,N1,N2-trimethylbenzene-1,2-diamine
CID 533455
1-N-(propan-2-yl)benzene-1,2-diamine
CID 10558787
1-ethyl-N-(2-fluorophenyl)piperidin-4-amine
CID 2846650
N-Phenylpropane-1,2-diamine
CID 303940
N1-(1-methylpiperidin-4-yl)benzene-1,2-diamine
CID 21132352

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine (CID 106036670) is 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine is CC(C)N(C)CCCNc1cc(F)c(I)cc1N.
What is the InChIKey of 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The InChIKey is XVCGUBPQOHWIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FIN3/c1-9(2)18(3)6-4-5-17-13-7-10(14)11(15)8-12(13)16/h7-9,17H,4-6,16H2,1-3H3.
What are the key properties of 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine has a molecular weight of 365.23 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine is sourced from PubChem (CID 106036670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).