1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine

C14H15FN2O — CID 107258625

IUPAC1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2ccccc2)c(F)cc1N
InChIInChI=1S/C14H15FN2O/c1-18-14-8-13(11(15)7-12(14)16)17-9-10-5-3-2-4-6-10/h2-8,17H,9,16H2,1H3
InChIKeyQMDJMSAJSZGOAE-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.03
Rot. Bonds4

About 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107258625) has the molecular formula C14H15FN2O and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107258625
Molecular FormulaC14H15FN2O
Molecular Weight246.29 g/mol
Exact Mass246.12
IUPAC Name1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2ccccc2)c(F)cc1N
InChIInChI=1S/C14H15FN2O/c1-18-14-8-13(11(15)7-12(14)16)17-9-10-5-3-2-4-6-10/h2-8,17H,9,16H2,1H3
InChIKeyQMDJMSAJSZGOAE-UHFFFAOYSA-N
XLogP3.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.03
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

2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
1-N-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259169
2-fluoro-5-methoxy-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-diamine
CID 107258624
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
2-fluoro-5-methoxy-1-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,4-diamine
CID 107259085
[1-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclopropyl]methanol
CID 107259483
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258668
2-fluoro-5-methoxy-1-N-(2-pyridin-2-ylethyl)benzene-1,4-diamine
CID 107258603

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107258625) is 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NCc2ccccc2)c(F)cc1N.
What is the InChIKey of 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is QMDJMSAJSZGOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-18-14-8-13(11(15)7-12(14)16)17-9-10-5-3-2-4-6-10/h2-8,17H,9,16H2,1H3.
What are the key properties of 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 246.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107258625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).