2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

C15H16F2N2O2 — CID 83004452

IUPAC2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C15H16F2N2O2/c1-20-14-6-12(18)13(7-15(14)21-2)19-8-9-3-4-10(16)11(17)5-9/h3-7,19H,8,18H2,1-2H3
InChIKeyKUZRRQLFKYVAJI-UHFFFAOYSA-N
MW294.30 g/mol
LogP3.18
Rot. Bonds5

About 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 83004452) has the molecular formula C15H16F2N2O2 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
PubChem CID83004452
Molecular FormulaC15H16F2N2O2
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C15H16F2N2O2/c1-20-14-6-12(18)13(7-15(14)21-2)19-8-9-3-4-10(16)11(17)5-9/h3-7,19H,8,18H2,1-2H3
InChIKeyKUZRRQLFKYVAJI-UHFFFAOYSA-N
XLogP3.18
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001192
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
2-N-[(3,4-difluorophenyl)methyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102255
1-N-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604
1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 54965616
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
1-N-[(3-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259169
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 81431398
2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (CID 83004452) is 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NCc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is KUZRRQLFKYVAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O2/c1-20-14-6-12(18)13(7-15(14)21-2)19-8-9-3-4-10(16)11(17)5-9/h3-7,19H,8,18H2,1-2H3.
What are the key properties of 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 294.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 83004452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).