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

C13H21FN2 — CID 64769432

IUPAC3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
SMILESCC(C)C(C)N(C)Cc1ccc(N)cc1F
InChIInChI=1S/C13H21FN2/c1-9(2)10(3)16(4)8-11-5-6-12(15)7-13(11)14/h5-7,9-10H,8,15H2,1-4H3
InChIKeyKZYNZELWLVNOEP-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.88
Rot. Bonds4

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

3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline (PubChem CID 64769432) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
PubChem CID64769432
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
SMILESCC(C)C(C)N(C)Cc1ccc(N)cc1F
InChIInChI=1S/C13H21FN2/c1-9(2)10(3)16(4)8-11-5-6-12(15)7-13(11)14/h5-7,9-10H,8,15H2,1-4H3
InChIKeyKZYNZELWLVNOEP-UHFFFAOYSA-N
XLogP2.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.88
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

4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
3-fluoro-4-[(2-fluoro-N-methylanilino)methyl]aniline
CID 64768467
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 107113121
N-[(4-amino-2-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 64768656
3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 64768070
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167
3-fluoro-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 63330927
3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
CID 107751556
4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
CID 113281322

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline (CID 64769432) is 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline is CC(C)C(C)N(C)Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline?
The InChIKey is KZYNZELWLVNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-9(2)10(3)16(4)8-11-5-6-12(15)7-13(11)14/h5-7,9-10H,8,15H2,1-4H3.
What are the key properties of 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline?
3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline has a molecular weight of 224.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 64769432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).