tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate

C17H25BrN2O2 — CID 103648700

IUPACtert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
SMILESCc1cc(Br)ccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25BrN2O2/c1-12-10-13(18)7-8-15(12)19-14-6-5-9-20(11-14)16(21)22-17(2,3)4/h7-8,10,14,19H,5-6,9,11H2,1-4H3
InChIKeyXBIPLACDUKUYPU-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate

tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate (PubChem CID 103648700) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
PubChem CID103648700
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
SMILESCc1cc(Br)ccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25BrN2O2/c1-12-10-13(18)7-8-15(12)19-14-6-5-9-20(11-14)16(21)22-17(2,3)4/h7-8,10,14,19H,5-6,9,11H2,1-4H3
InChIKeyXBIPLACDUKUYPU-UHFFFAOYSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate (CID 103648700) is tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate is Cc1cc(Br)ccc1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate?
The InChIKey is XBIPLACDUKUYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-12-10-13(18)7-8-15(12)19-14-6-5-9-20(11-14)16(21)22-17(2,3)4/h7-8,10,14,19H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate?
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103648700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).