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

C16H18F2N2O — CID 80738657

IUPAC3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H18F2N2O/c1-2-5-21-14-8-12(19)7-13(9-14)20-10-11-3-4-15(17)16(18)6-11/h3-4,6-9,20H,2,5,10,19H2,1H3
InChIKeyHLRWNENROWFDNF-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.95
Rot. Bonds6

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

3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 80738657) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
PubChem CID80738657
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H18F2N2O/c1-2-5-21-14-8-12(19)7-13(9-14)20-10-11-3-4-15(17)16(18)6-11/h3-4,6-9,20H,2,5,10,19H2,1H3
InChIKeyHLRWNENROWFDNF-UHFFFAOYSA-N
XLogP3.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.95
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

3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80740146
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739121
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
N-[(3-fluoro-4-methylphenyl)methyl]-3-propoxyaniline
CID 63645864
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
5-propoxy-3-N-(3,3,3-trifluoropropyl)benzene-1,3-diamine
CID 80734994
3-N-(3-methoxypropyl)-5-propoxybenzene-1,3-diamine
CID 80721832
3-N-(2-fluoro-5-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80742705
3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 80735575

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine (CID 80738657) is 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is HLRWNENROWFDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-2-5-21-14-8-12(19)7-13(9-14)20-10-11-3-4-15(17)16(18)6-11/h3-4,6-9,20H,2,5,10,19H2,1H3.
What are the key properties of 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine?
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 292.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80738657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).