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

C13H20FN3O — CID 107259201

IUPAC1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C2CC2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-17(9-3-4-9)6-5-16-12-8-13(18-2)11(15)7-10(12)14/h7-9,16H,3-6,15H2,1-2H3
InChIKeyPCAAZAVBWHIJGC-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.92
Rot. Bonds6

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

1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107259201) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107259201
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C2CC2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-17(9-3-4-9)6-5-16-12-8-13(18-2)11(15)7-10(12)14/h7-9,16H,3-6,15H2,1-2H3
InChIKeyPCAAZAVBWHIJGC-UHFFFAOYSA-N
XLogP1.92
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107259201) is 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NCCN(C)C2CC2)c(F)cc1N.
What is the InChIKey of 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is PCAAZAVBWHIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-17(9-3-4-9)6-5-16-12-8-13(18-2)11(15)7-10(12)14/h7-9,16H,3-6,15H2,1-2H3.
What are the key properties of 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 253.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107259201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).