2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline

C18H22FN — CID 105371074

IUPAC2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
SMILESCc1ccc(F)cc1CNc1ccccc1C(C)(C)C
InChIInChI=1S/C18H22FN/c1-13-9-10-15(19)11-14(13)12-20-17-8-6-5-7-16(17)18(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyODDZGTMBWADRTH-UHFFFAOYSA-N
MW271.38 g/mol
LogP5.04
Rot. Bonds3

About 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline

2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline (PubChem CID 105371074) has the molecular formula C18H22FN and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
PubChem CID105371074
Molecular FormulaC18H22FN
Molecular Weight271.38 g/mol
Exact Mass271.17
IUPAC Name2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
SMILESCc1ccc(F)cc1CNc1ccccc1C(C)(C)C
InChIInChI=1S/C18H22FN/c1-13-9-10-15(19)11-14(13)12-20-17-8-6-5-7-16(17)18(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyODDZGTMBWADRTH-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.38
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-tert-butylanilino)methyl]-4-fluorophenol
CID 107694289
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
1-[[2-[(5-fluoro-2-methylphenyl)methylamino]phenyl]methyl]pyrrolidine-2,5-dione
CID 86783447
2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487326
N-[(2-bromo-4-fluorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 29040115
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
N-[(2-bromo-4-fluorophenyl)methyl]-2-methylaniline
CID 28585998
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
CID 103944246
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
1-[(5-fluoro-2-methylphenyl)methyl]-2-phenylhydrazine
CID 169384413

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline?
The IUPAC name of 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline (CID 105371074) is 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline is Cc1ccc(F)cc1CNc1ccccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline?
The InChIKey is ODDZGTMBWADRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN/c1-13-9-10-15(19)11-14(13)12-20-17-8-6-5-7-16(17)18(2,3)4/h5-11,20H,12H2,1-4H3.
What are the key properties of 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline?
2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline has a molecular weight of 271.38 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline is sourced from PubChem (CID 105371074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).