5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline

C13H21N3O — CID 59353063

IUPAC5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(CN2CCN(C)CC2)c(N)c1
InChIInChI=1S/C13H21N3O/c1-15-5-7-16(8-6-15)10-11-3-4-12(17-2)9-13(11)14/h3-4,9H,5-8,10,14H2,1-2H3
InChIKeySRBCJQJKYBUZLR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.02
Rot. Bonds3

About 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline

5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 59353063) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID59353063
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCOc1ccc(CN2CCN(C)CC2)c(N)c1
InChIInChI=1S/C13H21N3O/c1-15-5-7-16(8-6-15)10-11-3-4-12(17-2)9-13(11)14/h3-4,9H,5-8,10,14H2,1-2H3
InChIKeySRBCJQJKYBUZLR-UHFFFAOYSA-N
XLogP1.02
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.02
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

2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 115414146
1-[(2-amino-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 115413812
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 113305258
4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
CID 115414078
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-5-methoxyaniline
CID 115414106
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
N-(2-amino-5-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119420648
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 51119412

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline (CID 59353063) is 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline is COc1ccc(CN2CCN(C)CC2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is SRBCJQJKYBUZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-5-7-16(8-6-15)10-11-3-4-12(17-2)9-13(11)14/h3-4,9H,5-8,10,14H2,1-2H3.
What are the key properties of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline?
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 235.33 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 59353063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).