tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate

C16H26BrN3O2 — CID 102730390

IUPACtert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
SMILESCc1ccc(Br)c(NC(CN)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26BrN3O2/c1-11-5-6-13(17)14(9-11)20-12(10-18)7-8-19-15(21)22-16(2,3)4/h5-6,9,12,20H,7-8,10,18H2,1-4H3,(H,19,21)
InChIKeyLEEPARZTTXSMKL-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate

tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate (PubChem CID 102730390) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
PubChem CID102730390
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
SMILESCc1ccc(Br)c(NC(CN)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26BrN3O2/c1-11-5-6-13(17)14(9-11)20-12(10-18)7-8-19-15(21)22-16(2,3)4/h5-6,9,12,20H,7-8,10,18H2,1-4H3,(H,19,21)
InChIKeyLEEPARZTTXSMKL-UHFFFAOYSA-N
XLogP3.41
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-3-(2-fluoro-5-methoxyanilino)butyl]carbamate
CID 102730346
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
CID 107573064
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
CID 107632654
tert-butyl N-[3-amino-4-(2,4-dimethylphenyl)-4-hydroxybutyl]carbamate
CID 83928007
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[3-amino-2-(2-fluoroanilino)propyl]carbamate
CID 102730244
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
CID 107441111
tert-butyl N-[2-(2-bromo-5-methoxyanilino)ethyl]carbamate
CID 115877169
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate (CID 102730390) is tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate is Cc1ccc(Br)c(NC(CN)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate?
The InChIKey is LEEPARZTTXSMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-11-5-6-13(17)14(9-11)20-12(10-18)7-8-19-15(21)22-16(2,3)4/h5-6,9,12,20H,7-8,10,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate?
tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate has a molecular weight of 372.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate is sourced from PubChem (CID 102730390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).