5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

C15H25N3O — CID 115414146

IUPAC5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(CN2CCN(C)C(C)(C)C2)c(N)c1
InChIInChI=1S/C15H25N3O/c1-15(2)11-18(8-7-17(15)3)10-12-5-6-13(19-4)9-14(12)16/h5-6,9H,7-8,10-11,16H2,1-4H3
InChIKeyANLXYJUQRHFRDP-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.80
Rot. Bonds3

About 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline

5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (PubChem CID 115414146) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
PubChem CID115414146
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(CN2CCN(C)C(C)(C)C2)c(N)c1
InChIInChI=1S/C15H25N3O/c1-15(2)11-18(8-7-17(15)3)10-12-5-6-13(19-4)9-14(12)16/h5-6,9H,7-8,10-11,16H2,1-4H3
InChIKeyANLXYJUQRHFRDP-UHFFFAOYSA-N
XLogP1.80
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.80
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

5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 55216753
[4-methoxy-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63610193
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
CID 115414106
2-[(4,4-diethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 115414111
1-(4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63633759
[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 114082076
4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
CID 115414078
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline (CID 115414146) is 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is COc1ccc(CN2CCN(C)C(C)(C)C2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is ANLXYJUQRHFRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-15(2)11-18(8-7-17(15)3)10-12-5-6-13(19-4)9-14(12)16/h5-6,9H,7-8,10-11,16H2,1-4H3.
What are the key properties of 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline?
5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline has a molecular weight of 263.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 115414146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).