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

C15H16F2N2O — CID 80739312

IUPAC3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccc(F)cc2F)c1
InChIInChI=1S/C15H16F2N2O/c1-2-20-14-7-12(18)6-13(8-14)19-9-10-3-4-11(16)5-15(10)17/h3-8,19H,2,9,18H2,1H3
InChIKeyVPBRFJHDNBLRBA-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.56
Rot. Bonds5

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

3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine (PubChem CID 80739312) has the molecular formula C15H16F2N2O and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
PubChem CID80739312
Molecular FormulaC15H16F2N2O
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccc(F)cc2F)c1
InChIInChI=1S/C15H16F2N2O/c1-2-20-14-7-12(18)6-13(8-14)19-9-10-3-4-11(16)5-15(10)17/h3-8,19H,2,9,18H2,1H3
InChIKeyVPBRFJHDNBLRBA-UHFFFAOYSA-N
XLogP3.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80740146
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
CID 132991407
5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
CID 114698467
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
[3-[(3-amino-5-ethoxyanilino)methyl]phenyl]methanol
CID 107231766
5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 80730449
5-ethoxy-3-N-[2-[ethyl(methyl)amino]ethyl]benzene-1,3-diamine
CID 80734963

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine (CID 80739312) is 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine is CCOc1cc(N)cc(NCc2ccc(F)cc2F)c1.
What is the InChIKey of 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
The InChIKey is VPBRFJHDNBLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O/c1-2-20-14-7-12(18)6-13(8-14)19-9-10-3-4-11(16)5-15(10)17/h3-8,19H,2,9,18H2,1H3.
What are the key properties of 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine?
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine has a molecular weight of 278.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine is sourced from PubChem (CID 80739312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).