tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate

C17H24Br2N2O2 — CID 107597180

IUPACtert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(Br)cccc2Br)CC1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-12-9-7-11(8-10-12)20-15-13(18)5-4-6-14(15)19/h4-6,11-12,20H,7-10H2,1-3H3,(H,21,22)
InChIKeyUAKLJRKLVZEZMI-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate

tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate (PubChem CID 107597180) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
PubChem CID107597180
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(Br)cccc2Br)CC1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-12-9-7-11(8-10-12)20-15-13(18)5-4-6-14(15)19/h4-6,11-12,20H,7-10H2,1-3H3,(H,21,22)
InChIKeyUAKLJRKLVZEZMI-UHFFFAOYSA-N
XLogP5.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[3-(2-bromo-6-methoxyanilino)cyclobutyl]carbamate
CID 178183775
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
CID 103759372
tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
CID 107597176
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate (CID 107597180) is tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2c(Br)cccc2Br)CC1.
What is the InChIKey of tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate?
The InChIKey is UAKLJRKLVZEZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-12-9-7-11(8-10-12)20-15-13(18)5-4-6-14(15)19/h4-6,11-12,20H,7-10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate has a molecular weight of 448.20 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate is sourced from PubChem (CID 107597180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).