3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline

C17H29FN2 — CID 107869377

IUPAC3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1cccc(N)c1F
InChIInChI=1S/C17H29FN2/c1-13(2)8-10-20(11-9-14(3)4)12-15-6-5-7-16(19)17(15)18/h5-7,13-14H,8-12,19H2,1-4H3
InChIKeyWXLWIPRRDROZFB-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.30
Rot. Bonds8

About 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline

3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline (PubChem CID 107869377) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
PubChem CID107869377
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
SMILESCC(C)CCN(CCC(C)C)Cc1cccc(N)c1F
InChIInChI=1S/C17H29FN2/c1-13(2)8-10-20(11-9-14(3)4)12-15-6-5-7-16(19)17(15)18/h5-7,13-14H,8-12,19H2,1-4H3
InChIKeyWXLWIPRRDROZFB-UHFFFAOYSA-N
XLogP4.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
2-[3-[bis(3-methylbutyl)amino]propyl]aniline
CID 107870230
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
2-fluoro-3-(4-methylpentoxymethyl)aniline
CID 107347911
2-fluoro-3-(3-methylbutoxymethyl)aniline
CID 107347874
2-fluoro-3-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 107347369
2-fluoro-3-[[methyl(propyl)amino]methyl]aniline
CID 107347221
3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
CID 114048474
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
ethane;2-(3-methylbutyl)aniline
CID 143042088
ethane;2-fluoro-3-[[[(2E,4Z)-hexa-2,4-dien-3-yl]-methylamino]methyl]aniline
CID 162521035

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline (CID 107869377) is 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline is CC(C)CCN(CCC(C)C)Cc1cccc(N)c1F.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline?
The InChIKey is WXLWIPRRDROZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-13(2)8-10-20(11-9-14(3)4)12-15-6-5-7-16(19)17(15)18/h5-7,13-14H,8-12,19H2,1-4H3.
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline?
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline has a molecular weight of 280.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline is sourced from PubChem (CID 107869377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).