3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine

C14H15FN2O — CID 54911085

IUPAC3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCOc1cccc(CNc2cccc(F)c2N)c1
InChIInChI=1S/C14H15FN2O/c1-18-11-5-2-4-10(8-11)9-17-13-7-3-6-12(15)14(13)16/h2-8,17H,9,16H2,1H3
InChIKeyXXKGFXJSFCBQDI-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.03
Rot. Bonds4

About 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine

3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine (PubChem CID 54911085) has the molecular formula C14H15FN2O and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
PubChem CID54911085
Molecular FormulaC14H15FN2O
Molecular Weight246.29 g/mol
Exact Mass246.12
IUPAC Name3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCOc1cccc(CNc2cccc(F)c2N)c1
InChIInChI=1S/C14H15FN2O/c1-18-11-5-2-4-10(8-11)9-17-13-7-3-6-12(15)14(13)16/h2-8,17H,9,16H2,1H3
InChIKeyXXKGFXJSFCBQDI-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

methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127077
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
3-N-[(3-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 62589428
2-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
CID 28878919
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine (CID 54911085) is 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine is COc1cccc(CNc2cccc(F)c2N)c1.
What is the InChIKey of 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine?
The InChIKey is XXKGFXJSFCBQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-18-11-5-2-4-10(8-11)9-17-13-7-3-6-12(15)14(13)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine?
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-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 3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 54911085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).