tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate

C17H24Br2N2O2 — CID 103715445

IUPACtert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-13-7-5-12(6-8-13)20-15-10-11(18)4-9-14(15)19/h4,9-10,12-13,20H,5-8H2,1-3H3,(H,21,22)
InChIKeyDYFZRIPTWZROOI-UHFFFAOYSA-N
MW448.20 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate

tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate (PubChem CID 103715445) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
PubChem CID103715445
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-13-7-5-12(6-8-13)20-15-10-11(18)4-9-14(15)19/h4,9-10,12-13,20H,5-8H2,1-3H3,(H,21,22)
InChIKeyDYFZRIPTWZROOI-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-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate (CID 103715445) is tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2cc(Br)ccc2Br)CC1.
What is the InChIKey of tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate?
The InChIKey is DYFZRIPTWZROOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-13-7-5-12(6-8-13)20-15-10-11(18)4-9-14(15)19/h4,9-10,12-13,20H,5-8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(2,5-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-(2,5-dibromoanilino)cyclohexyl]carbamate is sourced from PubChem (CID 103715445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).