N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline

C23H30BrFN2 — CID 90018782

IUPACN-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline
SMILESCC(C)(F)CN1CCC(CN(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H30BrFN2/c1-23(2,25)18-26-14-12-20(13-15-26)17-27(16-19-6-4-3-5-7-19)22-10-8-21(24)9-11-22/h3-11,20H,12-18H2,1-2H3
InChIKeyAIVQYLKLDZHMKC-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.92
Rot. Bonds7

About N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline

N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline (PubChem CID 90018782) has the molecular formula C23H30BrFN2 and a molecular weight of 433.41 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline
PubChem CID90018782
Molecular FormulaC23H30BrFN2
Molecular Weight433.41 g/mol
Exact Mass432.16
IUPAC NameN-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline
SMILESCC(C)(F)CN1CCC(CN(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H30BrFN2/c1-23(2,25)18-26-14-12-20(13-15-26)17-27(16-19-6-4-3-5-7-19)22-10-8-21(24)9-11-22/h3-11,20H,12-18H2,1-2H3
InChIKeyAIVQYLKLDZHMKC-UHFFFAOYSA-N
XLogP5.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride
CID 90018953
N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline
CID 146228787
2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 112707407
N-benzyl-N-ethyl-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72699414
1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-ol
CID 39350302
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
4-bromo-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 171614623
tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270769
1-amino-3-(4-benzylpiperidin-1-yl)-2-methylpropan-2-ol
CID 64818557
4-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-2-ol
CID 66455203
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline
CID 118713776

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline (CID 90018782) is N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline is CC(C)(F)CN1CCC(CN(Cc2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline?
The InChIKey is AIVQYLKLDZHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrFN2/c1-23(2,25)18-26-14-12-20(13-15-26)17-27(16-19-6-4-3-5-7-19)22-10-8-21(24)9-11-22/h3-11,20H,12-18H2,1-2H3.
What are the key properties of N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline?
N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline has a molecular weight of 433.41 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 90018782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).