tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate

C17H25ClN2O2 — CID 103618172

IUPACtert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-12-5-6-15(14(18)11-12)19-13-7-9-20(10-8-13)16(21)22-17(2,3)4/h5-6,11,13,19H,7-10H2,1-4H3
InChIKeyOCJJRXIEKNRYGA-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.46
Rot. Bonds2

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

tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate (PubChem CID 103618172) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
PubChem CID103618172
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-12-5-6-15(14(18)11-12)19-13-7-9-20(10-8-13)16(21)22-17(2,3)4/h5-6,11,13,19H,7-10H2,1-4H3
InChIKeyOCJJRXIEKNRYGA-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311
1-[4-(2-chloro-4-methylanilino)piperidin-1-yl]ethanone
CID 43772607
tert-butyl 4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-methylanilino]piperidine-1-carboxylate
CID 168582732
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-[(4-methylthiophen-3-yl)amino]piperidine-1-carboxylate
CID 167931452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate (CID 103618172) is tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate is Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate?
The InChIKey is OCJJRXIEKNRYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-12-5-6-15(14(18)11-12)19-13-7-9-20(10-8-13)16(21)22-17(2,3)4/h5-6,11,13,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103618172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).