3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine

C17H22FN3 — CID 126558940

IUPAC3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine
SMILESCN(C)CCCc1cc(F)cc(-c2cccc(N)c2N)c1
InChIInChI=1S/C17H22FN3/c1-21(2)8-4-5-12-9-13(11-14(18)10-12)15-6-3-7-16(19)17(15)20/h3,6-7,9-11H,4-5,8,19-20H2,1-2H3
InChIKeyLUNFIFIWZLTMNQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine

3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine (PubChem CID 126558940) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine
PubChem CID126558940
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine
SMILESCN(C)CCCc1cc(F)cc(-c2cccc(N)c2N)c1
InChIInChI=1S/C17H22FN3/c1-21(2)8-4-5-12-9-13(11-14(18)10-12)15-6-3-7-16(19)17(15)20/h3,6-7,9-11H,4-5,8,19-20H2,1-2H3
InChIKeyLUNFIFIWZLTMNQ-UHFFFAOYSA-N
XLogP3.15
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine?
The IUPAC name of 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine (CID 126558940) is 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine?
The canonical SMILES for 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine is CN(C)CCCc1cc(F)cc(-c2cccc(N)c2N)c1.
What is the InChIKey of 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine?
The InChIKey is LUNFIFIWZLTMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-21(2)8-4-5-12-9-13(11-14(18)10-12)15-6-3-7-16(19)17(15)20/h3,6-7,9-11H,4-5,8,19-20H2,1-2H3.
What are the key properties of 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine?
3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine has a molecular weight of 287.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]benzene-1,2-diamine is sourced from PubChem (CID 126558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).