2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine

C13H21FN2O — CID 115254755

IUPAC2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine
SMILESCCC(CNC)CNc1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-4-10(8-15-2)9-16-11-5-6-13(17-3)12(14)7-11/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyGHXKQLCDAULDNP-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.49
Rot. Bonds7

About 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine

2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine (PubChem CID 115254755) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Name2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine
PubChem CID115254755
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine
SMILESCCC(CNC)CNc1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-4-10(8-15-2)9-16-11-5-6-13(17-3)12(14)7-11/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyGHXKQLCDAULDNP-UHFFFAOYSA-N
XLogP2.49
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
2-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylbutan-1-amine
CID 116931874
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyanilino)ethanol
CID 60909290
2-ethyl-N-methyl-N'-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 115254806
4-(2-ethylbutylamino)-2-fluorophenol
CID 64782965
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine (CID 115254755) is 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine is CCC(CNC)CNc1ccc(OC)c(F)c1.
What is the InChIKey of 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine?
The InChIKey is GHXKQLCDAULDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-4-10(8-15-2)9-16-11-5-6-13(17-3)12(14)7-11/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine?
2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-fluoro-4-methoxyphenyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 115254755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).