tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate

C17H24BrClN2O2 — CID 103743900

IUPACtert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-13-4-5-15(19)14(18)10-13/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyBEHAKRBKIHFJRD-UHFFFAOYSA-N
MW403.75 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate (PubChem CID 103743900) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
PubChem CID103743900
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Nametert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-13-4-5-15(19)14(18)10-13/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyBEHAKRBKIHFJRD-UHFFFAOYSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.75
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate (CID 103743900) is tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is BEHAKRBKIHFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-13-4-5-15(19)14(18)10-13/h4-5,10,12,20H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 403.75 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103743900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).