3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide

C13H18BrN3 — CID 178023092

IUPAC3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide
SMILES[H]/N=C(/CC(C)(C)c1cccc(Br)c1)N(C)/C=N/[H]
InChIInChI=1S/C13H18BrN3/c1-13(2,8-12(16)17(3)9-15)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/b15-9+,16-12-
InChIKeyNXRYUFSOEBAZNZ-BYPKUAFPSA-N
MW296.21 g/mol
LogP3.63
Rot. Bonds4

About 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide

3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide (PubChem CID 178023092) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide
PubChem CID178023092
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide
SMILES[H]/N=C(/CC(C)(C)c1cccc(Br)c1)N(C)/C=N/[H]
InChIInChI=1S/C13H18BrN3/c1-13(2,8-12(16)17(3)9-15)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/b15-9+,16-12-
InChIKeyNXRYUFSOEBAZNZ-BYPKUAFPSA-N
XLogP3.63
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide?
The IUPAC name of 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide (CID 178023092) is 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide?
The canonical SMILES for 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide is [H]/N=C(/CC(C)(C)c1cccc(Br)c1)N(C)/C=N/[H].
What is the InChIKey of 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide?
The InChIKey is NXRYUFSOEBAZNZ-BYPKUAFPSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-13(2,8-12(16)17(3)9-15)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/b15-9+,16-12-.
What are the key properties of 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide?
3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide has a molecular weight of 296.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-methanimidoyl-N,3-dimethylbutanimidamide is sourced from PubChem (CID 178023092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).