4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline

C16H27N3O — CID 82037238

IUPAC4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline
SMILESCc1ccc(N)c(OCCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-13-4-5-15(17)16(12-13)20-11-6-14(2)19-9-7-18(3)8-10-19/h4-5,12,14H,6-11,17H2,1-3H3
InChIKeyXJDOJORJQCYWFZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.98
Rot. Bonds5

About 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline

4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline (PubChem CID 82037238) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline.

Molecular Properties

Compound Name4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline
PubChem CID82037238
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline
SMILESCc1ccc(N)c(OCCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-13-4-5-15(17)16(12-13)20-11-6-14(2)19-9-7-18(3)8-10-19/h4-5,12,14H,6-11,17H2,1-3H3
InChIKeyXJDOJORJQCYWFZ-UHFFFAOYSA-N
XLogP1.98
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-morpholin-4-ylbutoxy)aniline
CID 82037237
4-methyl-2-propoxyaniline
CID 24698653
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
1-[4-(4-methylphenoxy)butan-2-yl]pyrrolidine
CID 174927370
4-(4-butan-2-ylpiperazin-1-yl)-2-propoxyaniline
CID 63677340
4-methyl-2-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359276
4-methyl-2-(2-propoxyethoxy)aniline
CID 26189548
4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
CID 63671935
2-(2-methoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82303447
2-(fluoromethoxy)-4-methylaniline
CID 123529275
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline?
The IUPAC name of 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline (CID 82037238) is 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline.
What is the SMILES notation for 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline?
The canonical SMILES for 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline is Cc1ccc(N)c(OCCC(C)N2CCN(C)CC2)c1.
What is the InChIKey of 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline?
The InChIKey is XJDOJORJQCYWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13-4-5-15(17)16(12-13)20-11-6-14(2)19-9-7-18(3)8-10-19/h4-5,12,14H,6-11,17H2,1-3H3.
What are the key properties of 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline?
4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline has a molecular weight of 277.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(4-methylpiperazin-1-yl)butoxy]aniline is sourced from PubChem (CID 82037238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).