N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline

C19H25N3O — CID 11522477

IUPACN-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline
SMILESCOc1ccc(N2CCN(C)CC2)cc1NCc1ccccc1
InChIInChI=1S/C19H25N3O/c1-21-10-12-22(13-11-21)17-8-9-19(23-2)18(14-17)20-15-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyXMRHNDHBZFNIMG-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.06
Rot. Bonds5

About N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline

N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline (PubChem CID 11522477) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline
PubChem CID11522477
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline
SMILESCOc1ccc(N2CCN(C)CC2)cc1NCc1ccccc1
InChIInChI=1S/C19H25N3O/c1-21-10-12-22(13-11-21)17-8-9-19(23-2)18(14-17)20-15-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3
InChIKeyXMRHNDHBZFNIMG-UHFFFAOYSA-N
XLogP3.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline (CID 11522477) is N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline is COc1ccc(N2CCN(C)CC2)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline?
The InChIKey is XMRHNDHBZFNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-21-10-12-22(13-11-21)17-8-9-19(23-2)18(14-17)20-15-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3.
What are the key properties of N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline?
N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline has a molecular weight of 311.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-5-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 11522477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).