tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate

C18H27BrN2O2 — CID 86277337

IUPACtert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2ccccc2Br)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-15-10-8-14(9-11-15)20-12-13-6-4-5-7-16(13)19/h4-7,14-15,20H,8-12H2,1-3H3,(H,21,22)
InChIKeyMJVMWLICSMXTGU-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate (PubChem CID 86277337) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate
PubChem CID86277337
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2ccccc2Br)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-15-10-8-14(9-11-15)20-12-13-6-4-5-7-16(13)19/h4-7,14-15,20H,8-12H2,1-3H3,(H,21,22)
InChIKeyMJVMWLICSMXTGU-UHFFFAOYSA-N
XLogP4.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate (CID 86277337) is tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is MJVMWLICSMXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-15-10-8-14(9-11-15)20-12-13-6-4-5-7-16(13)19/h4-7,14-15,20H,8-12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(2-bromophenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 383.33 g/mol, XLogP of 4.37, 4 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-bromophenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 86277337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).