tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate

C16H26BrN3O2 — CID 107573064

IUPACtert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
SMILESCc1cc(NC(CN)CNC(=O)OC(C)(C)C)cc(C)c1Br
InChIInChI=1S/C16H26BrN3O2/c1-10-6-12(7-11(2)14(10)17)20-13(8-18)9-19-15(21)22-16(3,4)5/h6-7,13,20H,8-9,18H2,1-5H3,(H,19,21)
InChIKeyLNRRISKOCNDVHE-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate (PubChem CID 107573064) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
PubChem CID107573064
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
SMILESCc1cc(NC(CN)CNC(=O)OC(C)(C)C)cc(C)c1Br
InChIInChI=1S/C16H26BrN3O2/c1-10-6-12(7-11(2)14(10)17)20-13(8-18)9-19-15(21)22-16(3,4)5/h6-7,13,20H,8-9,18H2,1-5H3,(H,19,21)
InChIKeyLNRRISKOCNDVHE-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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-[3-amino-2-(2-fluoroanilino)propyl]carbamate
CID 102730244
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
4-amino-3-(4-bromo-3,5-dimethylanilino)-N-propylbutanamide
CID 107573090
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
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tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[3-amino-2-(3-fluoro-5-methylanilino)-3-oxopropyl]carbamate
CID 102730795
tert-butyl N-[4-amino-3-(2-bromo-5-methylanilino)butyl]carbamate
CID 102730390
tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
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tert-butyl N-(3-amino-2-iodopropyl)carbamate
CID 118190466
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-[2-[1-(3,4-dimethylphenyl)ethylamino]propyl]carbamate
CID 107248220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate (CID 107573064) is tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate is Cc1cc(NC(CN)CNC(=O)OC(C)(C)C)cc(C)c1Br.
What is the InChIKey of tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate?
The InChIKey is LNRRISKOCNDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-10-6-12(7-11(2)14(10)17)20-13(8-18)9-19-15(21)22-16(3,4)5/h6-7,13,20H,8-9,18H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate?
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate has a molecular weight of 372.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate is sourced from PubChem (CID 107573064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).