4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline

C18H31FN2 — CID 79481530

IUPAC4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-15(11-16(17)19)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyJNTGAFFEIHNAOL-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.59
Rot. Bonds7

About 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline

4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline (PubChem CID 79481530) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
PubChem CID79481530
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1ccc(CNC(C)(C)C)cc1F
InChIInChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-15(11-16(17)19)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3
InChIKeyJNTGAFFEIHNAOL-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.59
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-ethyl-2-fluoro-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 79480652
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
CID 79480861
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-(2-methylpropyl)aniline
CID 43281990
4-[(1S)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79477852
3-[[4-(diethylamino)-3-fluorophenyl]methylamino]-3-methylbutan-1-ol
CID 111469072
4-[(tert-butylamino)methyl]-N,N-diethyl-2,6-difluoroaniline
CID 63060506
2-fluoro-N-methyl-N-(2-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 43296099
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 63806230
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058994

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline (CID 79481530) is 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline is CCC(C)CN(CC)c1ccc(CNC(C)(C)C)cc1F.
What is the InChIKey of 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline?
The InChIKey is JNTGAFFEIHNAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-7-14(3)13-21(8-2)17-10-9-15(11-16(17)19)12-20-18(4,5)6/h9-11,14,20H,7-8,12-13H2,1-6H3.
What are the key properties of 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline?
4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline has a molecular weight of 294.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline is sourced from PubChem (CID 79481530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).