4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline

C16H21FN2O — CID 61422704

IUPAC4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)Cc1ccoc1
InChIInChI=1S/C16H21FN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19(2)11-13-6-8-20-12-13/h4-6,8-9,12,18H,3,7,10-11H2,1-2H3
InChIKeyPHUKUHKSNQOEHS-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.55
Rot. Bonds7

About 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline

4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline (PubChem CID 61422704) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
PubChem CID61422704
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(F)ccc1N(C)Cc1ccoc1
InChIInChI=1S/C16H21FN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19(2)11-13-6-8-20-12-13/h4-6,8-9,12,18H,3,7,10-11H2,1-2H3
InChIKeyPHUKUHKSNQOEHS-UHFFFAOYSA-N
XLogP3.55
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(cyclopropylamino)methyl]-4-fluoro-N-(furan-3-ylmethyl)-N-methylaniline
CID 61422754
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
4-fluoro-N-methyl-2-(propylaminomethyl)-N-(pyridin-2-ylmethyl)aniline
CID 43565214
N-benzyl-2-(ethylaminomethyl)-4-fluoro-N-methylaniline
CID 43313735
2-fluoro-N-(furan-3-ylmethyl)-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060260
4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(propylaminomethyl)aniline
CID 63837145
2-[(1R)-1-aminoethyl]-4-fluoro-N-(furan-3-ylmethyl)-N-methylaniline
CID 63369381
2-fluoro-N-(furan-3-ylmethyl)-N-methyl-4-(methylaminomethyl)aniline
CID 61422400
N-[[5-[[furan-3-ylmethyl(methyl)amino]methyl]furan-3-yl]methyl]propan-1-amine
CID 55072380
N-[[4-[[furan-3-ylmethyl(methyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80728052
N-(furan-3-ylmethyl)-N-methyl-6-(propylaminomethyl)pyridazin-3-amine
CID 55059703

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline?
The IUPAC name of 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline (CID 61422704) is 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline is CCCNCc1cc(F)ccc1N(C)Cc1ccoc1.
What is the InChIKey of 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline?
The InChIKey is PHUKUHKSNQOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-7-18-10-14-9-15(17)4-5-16(14)19(2)11-13-6-8-20-12-13/h4-6,8-9,12,18H,3,7,10-11H2,1-2H3.
What are the key properties of 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline?
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline has a molecular weight of 276.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(furan-3-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline is sourced from PubChem (CID 61422704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).