1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

C17H21FN2O — CID 103590295

IUPAC1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCC(C)Oc1cccc(Nc2cc(C)c(F)cc2N)c1
InChIInChI=1S/C17H21FN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-8-11(2)15(18)10-16(17)19/h5-10,12,20H,4,19H2,1-3H3
InChIKeyDVVCINXYQCZATF-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.64
Rot. Bonds5

About 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 103590295) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID103590295
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCC(C)Oc1cccc(Nc2cc(C)c(F)cc2N)c1
InChIInChI=1S/C17H21FN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-8-11(2)15(18)10-16(17)19/h5-10,12,20H,4,19H2,1-3H3
InChIKeyDVVCINXYQCZATF-UHFFFAOYSA-N
XLogP4.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3-butan-2-yloxyphenyl)-2-methylbenzene-1,3-diamine
CID 63062068
4-N-(3-butan-2-yloxyphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554865
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
CID 104711861
2-N-(3-butan-2-yloxyphenyl)-6-methylpyridine-2,3-diamine
CID 81133161
N-(3-butan-2-yloxyphenyl)-6-fluoropyrimidin-4-amine
CID 113305699
4-N-(3-butan-2-yloxyphenyl)-2-methyl-1H-imidazole-4,5-diamine
CID 55060202
N-(3-butan-2-yloxyphenyl)-6-hydrazinylpyridin-2-amine
CID 80908739
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
ethyl 3-(3-butan-2-yloxyanilino)propanoate
CID 62327020
3-butan-2-yloxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54803067

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 103590295) is 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is CCC(C)Oc1cccc(Nc2cc(C)c(F)cc2N)c1.
What is the InChIKey of 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is DVVCINXYQCZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-4-12(3)21-14-7-5-6-13(9-14)20-17-8-11(2)15(18)10-16(17)19/h5-10,12,20H,4,19H2,1-3H3.
What are the key properties of 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-butan-2-yloxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 103590295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).