tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate

C15H23BrClN3O2 — CID 102730332

IUPACtert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H23BrClN3O2/c1-9(19-14(21)22-15(2,3)4)13(8-18)20-10-5-6-12(17)11(16)7-10/h5-7,9,13,20H,8,18H2,1-4H3,(H,19,21)
InChIKeyVUCXYXKPZRLCIM-UHFFFAOYSA-N
MW392.73 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate

tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate (PubChem CID 102730332) has the molecular formula C15H23BrClN3O2 and a molecular weight of 392.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
PubChem CID102730332
Molecular FormulaC15H23BrClN3O2
Molecular Weight392.73 g/mol
Exact Mass391.07
IUPAC Nametert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(CN)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H23BrClN3O2/c1-9(19-14(21)22-15(2,3)4)13(8-18)20-10-5-6-12(17)11(16)7-10/h5-7,9,13,20H,8,18H2,1-4H3,(H,19,21)
InChIKeyVUCXYXKPZRLCIM-UHFFFAOYSA-N
XLogP3.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331
tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
CID 107582842
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[4-amino-3-(ethylamino)butan-2-yl]carbamate
CID 102729964
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
methyl 2-(3-bromo-4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116501974
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
tert-butyl N-[4-amino-3-(4-hydroxybutan-2-ylamino)butan-2-yl]carbamate
CID 102730417
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate (CID 102730332) is tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(CN)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate?
The InChIKey is VUCXYXKPZRLCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClN3O2/c1-9(19-14(21)22-15(2,3)4)13(8-18)20-10-5-6-12(17)11(16)7-10/h5-7,9,13,20H,8,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate has a molecular weight of 392.73 g/mol, XLogP of 3.75, 5 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-(3-bromo-4-chloroanilino)butan-2-yl]carbamate is sourced from PubChem (CID 102730332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).