5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline

C14H22BrN3 — CID 114048254

IUPAC5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)C(C)(C)C2)c(Br)cc1N
InChIInChI=1S/C14H22BrN3/c1-10-7-13(11(15)8-12(10)16)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3
InChIKeyFYFLDVXFCGKJCN-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.87
Rot. Bonds1

About 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline

5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline (PubChem CID 114048254) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline
PubChem CID114048254
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)C(C)(C)C2)c(Br)cc1N
InChIInChI=1S/C14H22BrN3/c1-10-7-13(11(15)8-12(10)16)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3
InChIKeyFYFLDVXFCGKJCN-UHFFFAOYSA-N
XLogP2.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline (CID 114048254) is 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline is Cc1cc(N2CCN(C)C(C)(C)C2)c(Br)cc1N.
What is the InChIKey of 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The InChIKey is FYFLDVXFCGKJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-10-7-13(11(15)8-12(10)16)18-6-5-17(4)14(2,3)9-18/h7-8H,5-6,9,16H2,1-4H3.
What are the key properties of 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline has a molecular weight of 312.26 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(3,3,4-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 114048254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).