N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline

C17H20BrN3 — CID 162657146

IUPACN-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline
SMILESBrc1ccccc1CNc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C17H20BrN3/c18-17-4-2-1-3-14(17)13-20-15-5-7-16(8-6-15)21-11-9-19-10-12-21/h1-8,19-20H,9-13H2
InChIKeyWMYAWJRLRFNOAG-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.47
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline

N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline (PubChem CID 162657146) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline
PubChem CID162657146
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC NameN-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline
SMILESBrc1ccccc1CNc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C17H20BrN3/c18-17-4-2-1-3-14(17)13-20-15-5-7-16(8-6-15)21-11-9-19-10-12-21/h1-8,19-20H,9-13H2
InChIKeyWMYAWJRLRFNOAG-UHFFFAOYSA-N
XLogP3.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-piperazin-1-ylanilino)methyl]phenol
CID 162654115
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
N-[(1-phenylimidazol-2-yl)methyl]-4-piperazin-1-ylaniline
CID 167800061
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 115230560
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-N-(4-piperazin-1-ylphenyl)benzenesulfonamide
CID 70701364
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838
2-[4-[(2-bromophenyl)methylamino]phenyl]ethanol
CID 61236412
N-[(2-methylphenyl)methyl]-4-(4-methylpiperidin-1-yl)aniline
CID 83949753
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-[(2-bromophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 43747278
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline (CID 162657146) is N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline is Brc1ccccc1CNc1ccc(N2CCNCC2)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline?
The InChIKey is WMYAWJRLRFNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c18-17-4-2-1-3-14(17)13-20-15-5-7-16(8-6-15)21-11-9-19-10-12-21/h1-8,19-20H,9-13H2.
What are the key properties of N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline?
N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline has a molecular weight of 346.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-piperazin-1-ylaniline is sourced from PubChem (CID 162657146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).