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

C13H21F2N3 — CID 114139257

IUPAC3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H21F2N3/c1-9(2)18(3)6-4-5-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,4-6,16H2,1-3H3
InChIKeyHQUNLDIVLXJSEA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.69
Rot. Bonds6

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

3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine (PubChem CID 114139257) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
PubChem CID114139257
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
SMILESCC(C)N(C)CCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H21F2N3/c1-9(2)18(3)6-4-5-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,4-6,16H2,1-3H3
InChIKeyHQUNLDIVLXJSEA-UHFFFAOYSA-N
XLogP2.69
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.69
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'}

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Related Compounds

3,5-difluoro-1-N-(4-methylpentyl)benzene-1,2-diamine
CID 115506964
4-fluoro-5-iodo-2-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 106036670
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
4-chloro-5-fluoro-1-N-[4-[methyl(propan-2-yl)amino]butyl]benzene-1,2-diamine
CID 66077440
1-N-[4-(dimethylamino)butan-2-yl]-3,5-difluorobenzene-1,2-diamine
CID 115506768
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
CID 113409518
2-chloro-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036404
2-amino-3-[3-[methyl(propan-2-yl)amino]propylamino]benzenesulfonamide
CID 106036483
1-N-butan-2-yl-3,5-difluorobenzene-1,2-diamine
CID 115506451

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine (CID 114139257) is 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine is CC(C)N(C)CCCNc1cc(F)cc(F)c1N.
What is the InChIKey of 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
The InChIKey is HQUNLDIVLXJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-9(2)18(3)6-4-5-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,4-6,16H2,1-3H3.
What are the key properties of 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine has a molecular weight of 257.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine is sourced from PubChem (CID 114139257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).