tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate

C13H18BrN3O2 — CID 143717985

IUPACtert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-11(15)16-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyLXZASXDNOOGPEA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate (PubChem CID 143717985) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
PubChem CID143717985
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nametert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-11(15)16-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyLXZASXDNOOGPEA-UHFFFAOYSA-N
XLogP2.79
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate (CID 143717985) is tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/Cc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate?
The InChIKey is LXZASXDNOOGPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-11(15)16-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H3,15,16,17,18).
What are the key properties of tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate has a molecular weight of 328.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 143717985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).