N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline

C16H27N3O — CID 82037176

IUPACN-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
SMILESCNc1ccc(OC(C)CCN2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-14(8-9-19-12-10-18(3)11-13-19)20-16-6-4-15(17-2)5-7-16/h4-7,14,17H,8-13H2,1-3H3
InChIKeyHIPSNXZMXQPVDY-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.13
Rot. Bonds6

About N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline

N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline (PubChem CID 82037176) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
PubChem CID82037176
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
SMILESCNc1ccc(OC(C)CCN2CCN(C)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-14(8-9-19-12-10-18(3)11-13-19)20-16-6-4-15(17-2)5-7-16/h4-7,14,17H,8-13H2,1-3H3
InChIKeyHIPSNXZMXQPVDY-UHFFFAOYSA-N
XLogP2.13
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.13
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-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The IUPAC name of N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline (CID 82037176) is N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline.
What is the SMILES notation for N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The canonical SMILES for N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline is CNc1ccc(OC(C)CCN2CCN(C)CC2)cc1.
What is the InChIKey of N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The InChIKey is HIPSNXZMXQPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(8-9-19-12-10-18(3)11-13-19)20-16-6-4-15(17-2)5-7-16/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline is sourced from PubChem (CID 82037176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).