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

C16H26BrN3O2 — CID 107582842

IUPACtert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
SMILESCc1cc(Br)cc(NC(CN)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26BrN3O2/c1-10-6-12(17)8-13(7-10)20-14(9-18)11(2)19-15(21)22-16(3,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21)
InChIKeyPCBKNIAYOSAEBV-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.41
Rot. Bonds5

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

tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate (PubChem CID 107582842) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
PubChem CID107582842
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
SMILESCc1cc(Br)cc(NC(CN)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26BrN3O2/c1-10-6-12(17)8-13(7-10)20-14(9-18)11(2)19-15(21)22-16(3,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21)
InChIKeyPCBKNIAYOSAEBV-UHFFFAOYSA-N
XLogP3.41
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
CID 102730332
tert-butyl N-[4-amino-3-(ethylamino)butan-2-yl]carbamate
CID 102729964
2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine
CID 114200874
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[4-amino-3-(4-hydroxybutan-2-ylamino)butan-2-yl]carbamate
CID 102730417
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
CID 107573064
tert-butyl N-[4-amino-3-(but-3-enylamino)butan-2-yl]carbamate
CID 102730466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate (CID 107582842) is tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate is Cc1cc(Br)cc(NC(CN)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate?
The InChIKey is PCBKNIAYOSAEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-10-6-12(17)8-13(7-10)20-14(9-18)11(2)19-15(21)22-16(3,4)5/h6-8,11,14,20H,9,18H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate has a molecular weight of 372.31 g/mol, XLogP of 3.41, 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-5-methylanilino)butan-2-yl]carbamate is sourced from PubChem (CID 107582842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).