1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine

C16H19FN2O — CID 63591848

IUPAC1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(NCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H19FN2O/c1-11(2)20-16-9-15(14(18)8-13(16)17)19-10-12-6-4-3-5-7-12/h3-9,11,19H,10,18H2,1-2H3
InChIKeyQYBKXBDPCUCRRZ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.81
Rot. Bonds5

About 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine

1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63591848) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID63591848
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
SMILESCC(C)Oc1cc(NCc2ccccc2)c(N)cc1F
InChIInChI=1S/C16H19FN2O/c1-11(2)20-16-9-15(14(18)8-13(16)17)19-10-12-6-4-3-5-7-12/h3-9,11,19H,10,18H2,1-2H3
InChIKeyQYBKXBDPCUCRRZ-UHFFFAOYSA-N
XLogP3.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.81
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

4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
4-fluoro-1-N-(2-methylphenyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63593460
1-N-(2-ethylphenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593992
1-[(2-amino-4-fluoro-5-propan-2-yloxyanilino)methyl]cyclopentan-1-ol
CID 65102598
4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592246

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine (CID 63591848) is 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine is CC(C)Oc1cc(NCc2ccccc2)c(N)cc1F.
What is the InChIKey of 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is QYBKXBDPCUCRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-11(2)20-16-9-15(14(18)8-13(16)17)19-10-12-6-4-3-5-7-12/h3-9,11,19H,10,18H2,1-2H3.
What are the key properties of 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine?
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 274.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63591848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).