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

C17H25BrN2O2 — CID 107629946

IUPACtert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
SMILESCc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25BrN2O2/c1-11-14(18)6-5-7-15(11)19-12-8-9-13(10-12)20-16(21)22-17(2,3)4/h5-7,12-13,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyHQWDQXOTRXSXLY-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.62
Rot. Bonds3

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

tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate (PubChem CID 107629946) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
PubChem CID107629946
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
SMILESCc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25BrN2O2/c1-11-14(18)6-5-7-15(11)19-12-8-9-13(10-12)20-16(21)22-17(2,3)4/h5-7,12-13,19H,8-10H2,1-4H3,(H,20,21)
InChIKeyHQWDQXOTRXSXLY-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[4-(2-bromo-3-methylanilino)cyclohexyl]carbamate
CID 103821402
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[3-(2,6-dibromoanilino)cyclobutyl]carbamate
CID 107597184
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124
tert-butyl N-[3-(2-bromo-6-methoxyanilino)cyclobutyl]carbamate
CID 178183775
3-bromo-2-methyl-N-(3-methylcyclopentyl)aniline
CID 107629941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate (CID 107629946) is tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate is Cc1c(Br)cccc1NC1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate?
The InChIKey is HQWDQXOTRXSXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-11-14(18)6-5-7-15(11)19-12-8-9-13(10-12)20-16(21)22-17(2,3)4/h5-7,12-13,19H,8-10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate?
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate has a molecular weight of 369.30 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate is sourced from PubChem (CID 107629946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).