N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline

C17H29FN2 — CID 63550946

IUPACN-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
SMILESCCCCN(CC)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H29FN2/c1-6-8-11-20(7-2)16-10-9-14(12-15(16)18)13-19-17(3,4)5/h9-10,12,19H,6-8,11,13H2,1-5H3
InChIKeyNUWVUZXYECFKCU-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.34
Rot. Bonds7

About N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline

N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline (PubChem CID 63550946) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline.

Molecular Properties

Compound NameN-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
PubChem CID63550946
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC NameN-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
SMILESCCCCN(CC)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C17H29FN2/c1-6-8-11-20(7-2)16-10-9-14(12-15(16)18)13-19-17(3,4)5/h9-10,12,19H,6-8,11,13H2,1-5H3
InChIKeyNUWVUZXYECFKCU-UHFFFAOYSA-N
XLogP4.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79481530
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 107079325
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-propylaniline
CID 43281781
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699739
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
CID 111469072
4-(2-aminobutyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 63786416
4-[(tert-butylamino)methyl]-N,N-diethyl-2,6-difluoroaniline
CID 63060506
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-(2-aminoethyl)-N,N-dibutyl-2-fluoroaniline
CID 63784071

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline?
The IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline (CID 63550946) is N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline.
What is the SMILES notation for N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline?
The canonical SMILES for N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline is CCCCN(CC)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline?
The InChIKey is NUWVUZXYECFKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-6-8-11-20(7-2)16-10-9-14(12-15(16)18)13-19-17(3,4)5/h9-10,12,19H,6-8,11,13H2,1-5H3.
What are the key properties of N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline?
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline has a molecular weight of 280.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline is sourced from PubChem (CID 63550946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).