3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline

C14H17FN2O — CID 64768655

IUPAC3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2ccc(N)cc2F)o1
InChIInChI=1S/C14H17FN2O/c1-10-3-6-13(18-10)9-17(2)8-11-4-5-12(16)7-14(11)15/h3-7H,8-9,16H2,1-2H3
InChIKeyIHYJPSDDDXAFHQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.94
Rot. Bonds4

About 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline

3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline (PubChem CID 64768655) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
PubChem CID64768655
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
SMILESCc1ccc(CN(C)Cc2ccc(N)cc2F)o1
InChIInChI=1S/C14H17FN2O/c1-10-3-6-13(18-10)9-17(2)8-11-4-5-12(16)7-14(11)15/h3-7H,8-9,16H2,1-2H3
InChIKeyIHYJPSDDDXAFHQ-UHFFFAOYSA-N
XLogP2.94
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60646293
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline
CID 43526030
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
1-(4-bromo-2-chlorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 115598217
3-fluoro-4-[(2-fluoro-N-methylanilino)methyl]aniline
CID 64768467
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
1-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropan-1-amine
CID 65458193
3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 64769432
4-[1-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropyl]aniline
CID 115913057
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 64770417

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline (CID 64768655) is 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline is Cc1ccc(CN(C)Cc2ccc(N)cc2F)o1.
What is the InChIKey of 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline?
The InChIKey is IHYJPSDDDXAFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10-3-6-13(18-10)9-17(2)8-11-4-5-12(16)7-14(11)15/h3-7H,8-9,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline?
3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline has a molecular weight of 248.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 64768655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).