4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline

C12H19FN2 — CID 64768257

IUPAC4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
SMILESCCC(C)N(C)Cc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2/c1-4-9(2)15(3)8-10-5-6-11(14)7-12(10)13/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNIJNJQYRWQZWBV-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.64
Rot. Bonds4

About 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline

4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline (PubChem CID 64768257) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
PubChem CID64768257
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
SMILESCCC(C)N(C)Cc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2/c1-4-9(2)15(3)8-10-5-6-11(14)7-12(10)13/h5-7,9H,4,8,14H2,1-3H3
InChIKeyNIJNJQYRWQZWBV-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.64
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-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 64769432
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-N-methylbutan-2-amine
CID 54969217
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
4-(butan-2-yloxymethyl)-3-fluoroaniline
CID 64768893
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-fluoro-4-[(2-fluoro-N-methylanilino)methyl]aniline
CID 64768467
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
N-[(4-amino-2-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 64768656

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline?
The IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline (CID 64768257) is 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline?
The canonical SMILES for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline is CCC(C)N(C)Cc1ccc(N)cc1F.
What is the InChIKey of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline?
The InChIKey is NIJNJQYRWQZWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-9(2)15(3)8-10-5-6-11(14)7-12(10)13/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline?
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline has a molecular weight of 210.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline is sourced from PubChem (CID 64768257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).