3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine

C13H21FN2O — CID 114097543

IUPAC3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
SMILESCC(C)COCCCNc1cccc(F)c1N
InChIInChI=1S/C13H21FN2O/c1-10(2)9-17-8-4-7-16-12-6-3-5-11(14)13(12)15/h3,5-6,10,16H,4,7-9,15H2,1-2H3
InChIKeyCQZMRTORAUOIHG-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds7

About 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine

3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine (PubChem CID 114097543) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
PubChem CID114097543
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine
SMILESCC(C)COCCCNc1cccc(F)c1N
InChIInChI=1S/C13H21FN2O/c1-10(2)9-17-8-4-7-16-12-6-3-5-11(14)13(12)15/h3,5-6,10,16H,4,7-9,15H2,1-2H3
InChIKeyCQZMRTORAUOIHG-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.88
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-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
1-N-(4-decoxybutyl)-3-fluorobenzene-1,2-diamine
CID 150244953
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
N-[(2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681841
2-[2-(2-amino-3-fluoroanilino)ethoxy]acetamide
CID 106234436
1-N-(cyclopropylmethyl)-3-fluorobenzene-1,2-diamine
CID 60783209
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
CID 114097532
1-N-(2,2-dimethylpropyl)-3-fluorobenzene-1,2-diamine
CID 61167849
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 103833423
1-N-(1-ethoxy-3-methylbutan-2-yl)-3-fluorobenzene-1,2-diamine
CID 114114779

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine (CID 114097543) is 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine is CC(C)COCCCNc1cccc(F)c1N.
What is the InChIKey of 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine?
The InChIKey is CQZMRTORAUOIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-10(2)9-17-8-4-7-16-12-6-3-5-11(14)13(12)15/h3,5-6,10,16H,4,7-9,15H2,1-2H3.
What are the key properties of 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine?
3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-[3-(2-methylpropoxy)propyl]benzene-1,2-diamine is sourced from PubChem (CID 114097543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).