2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine

C13H21BrN4 — CID 63897227

IUPAC2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
SMILESCN1CCN(C)C(CNc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H21BrN4/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3
InChIKeyXCDCBVQXZGTMBA-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.69
Rot. Bonds3

About 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine

2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine (PubChem CID 63897227) has the molecular formula C13H21BrN4 and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
PubChem CID63897227
Molecular FormulaC13H21BrN4
Molecular Weight313.24 g/mol
Exact Mass312.09
IUPAC Name2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
SMILESCN1CCN(C)C(CNc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H21BrN4/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3
InChIKeyXCDCBVQXZGTMBA-UHFFFAOYSA-N
XLogP1.69
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine (CID 63897227) is 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine is CN1CCN(C)C(CNc2ccc(N)cc2Br)C1.
What is the InChIKey of 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is XCDCBVQXZGTMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14/h3-4,7,11,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine?
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 313.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 63897227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).