tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate

C17H25BrN2O2 — CID 57355338

IUPACtert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)12-19-15-6-4-14(18)5-7-15/h4-7,13,19H,8-12H2,1-3H3
InChIKeyMBJVWGHIOQLTMM-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate (PubChem CID 57355338) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
PubChem CID57355338
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)12-19-15-6-4-14(18)5-7-15/h4-7,13,19H,8-12H2,1-3H3
InChIKeyMBJVWGHIOQLTMM-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate (CID 57355338) is tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is MBJVWGHIOQLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)12-19-15-6-4-14(18)5-7-15/h4-7,13,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 57355338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).