tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate

C18H27BrN2O2 — CID 107629945

IUPACtert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
SMILESCc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2O2/c1-12-15(19)6-5-7-16(12)20-13-8-10-14(11-9-13)21-17(22)23-18(2,3)4/h5-7,13-14,20H,8-11H2,1-4H3,(H,21,22)
InChIKeyLXVWCOWMZAAFLW-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.01
Rot. Bonds3

About tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate

tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate (PubChem CID 107629945) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
PubChem CID107629945
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
SMILESCc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27BrN2O2/c1-12-15(19)6-5-7-16(12)20-13-8-10-14(11-9-13)21-17(22)23-18(2,3)4/h5-7,13-14,20H,8-11H2,1-4H3,(H,21,22)
InChIKeyLXVWCOWMZAAFLW-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[4-(4-bromo-2-ethylanilino)cyclohexyl]carbamate
CID 113259602
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate (CID 107629945) is tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate is Cc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate?
The InChIKey is LXVWCOWMZAAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-12-15(19)6-5-7-16(12)20-13-8-10-14(11-9-13)21-17(22)23-18(2,3)4/h5-7,13-14,20H,8-11H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate has a molecular weight of 383.33 g/mol, XLogP of 5.01, 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-(3-bromo-2-methylanilino)cyclohexyl]carbamate is sourced from PubChem (CID 107629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).