2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline

C18H31FN2 — CID 63551384

IUPAC2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(F)cc1CNC(C)(C)C)C(C)C
InChIInChI=1S/C18H31FN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3
InChIKeyJYDNSWHBNGKJHE-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.58
Rot. Bonds6

About 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline

2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 63551384) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID63551384
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(F)cc1CNC(C)(C)C)C(C)C
InChIInChI=1S/C18H31FN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3
InChIKeyJYDNSWHBNGKJHE-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(tert-butylamino)methyl]-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
CID 63059657
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
2-[(tert-butylamino)methyl]-N-ethyl-4-fluoro-N-(2-methylbutyl)aniline
CID 79480861
4-fluoro-2-(methylaminomethyl)-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79484228
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
2-[(tert-butylamino)methyl]-N-cyclohexyl-4-fluoro-N-methylaniline
CID 63551513
4-fluoro-2-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 43313954
2-(ethylaminomethyl)-4-fluoro-N-propan-2-yl-N-propylaniline
CID 43313953
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-[2-[(tert-butylamino)methyl]-4-fluoro-N-methylanilino]-N-methylacetamide
CID 63060924
2-[(tert-butylamino)methyl]-N-(cyclobutylmethyl)-4-fluoro-N-methylaniline
CID 63071507
2-[(tert-butylamino)methyl]-N-cyclopentyl-N-ethyl-4-fluoroaniline
CID 63550590

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 63551384) is 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline is CC(C)CN(c1ccc(F)cc1CNC(C)(C)C)C(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is JYDNSWHBNGKJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline?
2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline has a molecular weight of 294.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 63551384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).