4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine

C16H27FN2O — CID 63591731

IUPAC4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(N(CC(C)C)C(C)C)c(N)cc1F
InChIInChI=1S/C16H27FN2O/c1-6-7-20-16-9-15(14(18)8-13(16)17)19(12(4)5)10-11(2)3/h8-9,11-12H,6-7,10,18H2,1-5H3
InChIKeyUNLFPMXFILOCCE-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.07
Rot. Bonds7

About 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine

4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine (PubChem CID 63591731) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine
PubChem CID63591731
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(N(CC(C)C)C(C)C)c(N)cc1F
InChIInChI=1S/C16H27FN2O/c1-6-7-20-16-9-15(14(18)8-13(16)17)19(12(4)5)10-11(2)3/h8-9,11-12H,6-7,10,18H2,1-5H3
InChIKeyUNLFPMXFILOCCE-UHFFFAOYSA-N
XLogP4.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-fluoro-N-(2-methylpropyl)-5-propoxyanilino]acetamide
CID 63591734
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
CID 63591941
5-fluoro-2-(2-methylpropoxy)-4-propoxyaniline
CID 63593547
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine
CID 63592798
1-N-[1-(diethylamino)propan-2-yl]-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592624
2-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)acetamide
CID 63592936
2-(2-amino-N-butyl-4-fluoro-5-propoxyanilino)ethanol
CID 63592250
2-N-cyclopropyl-4-ethoxy-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63594476
5-fluoro-2-pentan-2-yloxy-4-propoxyaniline
CID 102980387
4-ethoxy-5-fluoro-2-(3-methylbutoxy)aniline
CID 63594139

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine (CID 63591731) is 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine is CCCOc1cc(N(CC(C)C)C(C)C)c(N)cc1F.
What is the InChIKey of 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine?
The InChIKey is UNLFPMXFILOCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-6-7-20-16-9-15(14(18)8-13(16)17)19(12(4)5)10-11(2)3/h8-9,11-12H,6-7,10,18H2,1-5H3.
What are the key properties of 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine?
4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).