N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline

C16H27FN2 — CID 63061057

IUPACN-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
SMILESCCCCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H27FN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyLQHHRHODGPKYMC-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.95
Rot. Bonds6

About N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline

N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline (PubChem CID 63061057) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
PubChem CID63061057
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC NameN-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
SMILESCCCCN(C)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C16H27FN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyLQHHRHODGPKYMC-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.95
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

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
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058994
4-(aminomethyl)-N-butyl-2-fluoro-N-methylaniline
CID 28965098
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-propylaniline
CID 62120667
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090
2-[4-[(tert-butylamino)methyl]-2-fluoro-N-methylanilino]-N-methylacetamide
CID 63059492
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
2-[2-fluoro-N-methyl-4-(propylaminomethyl)anilino]ethanol
CID 54879383

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline?
The IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline (CID 63061057) is N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline.
What is the SMILES notation for N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline?
The canonical SMILES for N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline is CCCCN(C)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline?
The InChIKey is LQHHRHODGPKYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3.
What are the key properties of N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline?
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline has a molecular weight of 266.40 g/mol, XLogP of 3.95, 6 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]-2-fluoro-N-methylaniline is sourced from PubChem (CID 63061057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).