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

C14H17FN2O — CID 112646011

IUPAC3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
SMILESCc1occc1CN(C)Cc1cc(N)cc(F)c1
InChIInChI=1S/C14H17FN2O/c1-10-12(3-4-18-10)9-17(2)8-11-5-13(15)7-14(16)6-11/h3-7H,8-9,16H2,1-2H3
InChIKeyYIRFEENHUCYHGT-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.94
Rot. Bonds4

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

3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline (PubChem CID 112646011) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
PubChem CID112646011
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
SMILESCc1occc1CN(C)Cc1cc(N)cc(F)c1
InChIInChI=1S/C14H17FN2O/c1-10-12(3-4-18-10)9-17(2)8-11-5-13(15)7-14(16)6-11/h3-7H,8-9,16H2,1-2H3
InChIKeyYIRFEENHUCYHGT-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

6-[Ethyl(furan-3-ylmethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one
CID 23648058
3-acetamido-N-[2-(furan-2-yl)ethyl]benzamide
CID 9506757
2-methyl-N-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 738837
1-[4-(Dimethylamino)phenyl]-5-(2-furyl)-1,4-pentadien-3-one
CID 744328
1-(3-Furylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 750989
N-[3-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]acetamide
CID 5735881
(2E)-N-(3-Fluoro-4-methylphenyl)-3-(furan-2-YL)prop-2-enamide
CID 6026486
1-(Furan-2-yl)-3-[3-(trifluoromethyl)anilino]propan-1-one
CID 778135
4-(((3-(4-fluorophenyl)-3-(furan-2-yl)propyl)amino)methyl)-N,N-dimethylaniline
CID 4601533
(3-Fluorophenyl)(3-furylmethyl)amine
CID 784125
N-(3-Furanylmethyl)-N-phenylamine
CID 18938795
2-(Furan-3-yl)-2-(phenylamino)acetonitrile
CID 24878773

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline?
The IUPAC name of 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline (CID 112646011) is 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline is Cc1occc1CN(C)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline?
The InChIKey is YIRFEENHUCYHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10-12(3-4-18-10)9-17(2)8-11-5-13(15)7-14(16)6-11/h3-7H,8-9,16H2,1-2H3.
What are the key properties of 3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline?
3-fluoro-5-[[methyl-[(2-methylfuran-3-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-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 112646011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).