3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

C13H20F2N2O — CID 113325255

IUPAC3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H20F2N2O/c1-9(2)3-5-18-6-4-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,3-6,16H2,1-2H3
InChIKeyNAJMDAPYADKXIU-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.02
Rot. Bonds7

About 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (PubChem CID 113325255) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
PubChem CID113325255
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(F)cc(F)c1N
InChIInChI=1S/C13H20F2N2O/c1-9(2)3-5-18-6-4-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,3-6,16H2,1-2H3
InChIKeyNAJMDAPYADKXIU-UHFFFAOYSA-N
XLogP3.02
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.02
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-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
3,5-difluoro-1-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,2-diamine
CID 114139257
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
3,5-difluoro-N-[2-(3-methylbutoxy)ethyl]pyridin-2-amine
CID 112675793
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
3,5-difluoro-1-N-(3-fluoropropyl)benzene-1,2-diamine
CID 130503893
5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 112647608
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
3-(2-amino-3,5-difluoroanilino)-N-propan-2-ylpropanamide
CID 113409518
2-[2-(2,3,5-trifluoroanilino)ethoxy]ethanol
CID 62810263
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-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (CID 113325255) is 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is CC(C)CCOCCNc1cc(F)cc(F)c1N.
What is the InChIKey of 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The InChIKey is NAJMDAPYADKXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-9(2)3-5-18-6-4-17-12-8-10(14)7-11(15)13(12)16/h7-9,17H,3-6,16H2,1-2H3.
What are the key properties of 3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine has a molecular weight of 258.31 g/mol, XLogP of 3.02, 7 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-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 113325255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).