N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide

C14H21BrN4O — CID 111095074

IUPACN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCC(C)(C)N/C(N)=N/CCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN4O/c1-14(2,3)19-13(16)18-8-7-17-12(20)10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyWZZQKUQJPDOCFY-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.88
Rot. Bonds4

About N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide

N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide (PubChem CID 111095074) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
PubChem CID111095074
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC NameN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
SMILESCC(C)(C)N/C(N)=N/CCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN4O/c1-14(2,3)19-13(16)18-8-7-17-12(20)10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyWZZQKUQJPDOCFY-UHFFFAOYSA-N
XLogP1.88
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
N-[2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095118
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042782
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126
2-[(3-bromobenzoyl)amino]ethyl carbamate
CID 83203374
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
N-(3-amino-2,2-dimethylpropyl)-3-bromobenzamide
CID 115267254
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095102
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
3-bromo-N-dodecylbenzamide
CID 603918
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058799

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide (CID 111095074) is N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide is CC(C)(C)N/C(N)=N/CCNC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide?
The InChIKey is WZZQKUQJPDOCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-14(2,3)19-13(16)18-8-7-17-12(20)10-5-4-6-11(15)9-10/h4-6,9H,7-8H2,1-3H3,(H,17,20)(H3,16,18,19).
What are the key properties of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide?
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide has a molecular weight of 341.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide is sourced from PubChem (CID 111095074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).