tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate

C17H24Br2N2O2 — CID 107597176

IUPACtert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1c(Br)cccc1Br
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)20-10-11-6-4-9-14(11)21-15-12(18)7-5-8-13(15)19/h5,7-8,11,14,21H,4,6,9-10H2,1-3H3,(H,20,22)
InChIKeyPFUZHCCEWPCTTO-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate (PubChem CID 107597176) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
PubChem CID107597176
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1c(Br)cccc1Br
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)20-10-11-6-4-9-14(11)21-15-12(18)7-5-8-13(15)19/h5,7-8,11,14,21H,4,6,9-10H2,1-3H3,(H,20,22)
InChIKeyPFUZHCCEWPCTTO-UHFFFAOYSA-N
XLogP5.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[2-(2-bromo-4-fluoroanilino)cyclopentyl]methyl]carbamate
CID 103695639
tert-butyl N-[[2-(2-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695647
tert-butyl N-[[2-(2-chloroanilino)cyclopentyl]methyl]carbamate
CID 103695578
tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695645
tert-butyl N-[[2-(4-bromo-3-nitroanilino)cyclopentyl]methyl]carbamate
CID 113250545
tert-butyl N-[[2-(2-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695367
tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695365
tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
tert-butyl N-[[2-[(3-bromothiophen-2-yl)methylamino]cyclopentyl]methyl]carbamate
CID 103750525
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[[2-(3-fluoro-4-hydroxyanilino)cyclopentyl]methyl]carbamate
CID 103695824
tert-butyl N-[[2-[(2-hydroxycyclohexyl)amino]cyclopentyl]methyl]carbamate
CID 103695769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate (CID 107597176) is tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1Nc1c(Br)cccc1Br.
What is the InChIKey of tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate?
The InChIKey is PFUZHCCEWPCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)20-10-11-6-4-9-14(11)21-15-12(18)7-5-8-13(15)19/h5,7-8,11,14,21H,4,6,9-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate has a molecular weight of 448.20 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 107597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).