4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline

C16H27N3O — CID 115414078

IUPAC4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
SMILESCOc1ccc(N)c(CN2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-13(2)11-18-6-8-19(9-7-18)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3
InChIKeyDLUCFBXWZTWNNX-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.05
Rot. Bonds5

About 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline

4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline (PubChem CID 115414078) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
PubChem CID115414078
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline
SMILESCOc1ccc(N)c(CN2CCN(CC(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-13(2)11-18-6-8-19(9-7-18)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3
InChIKeyDLUCFBXWZTWNNX-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 113305258
2-[(4-ethoxypiperidin-1-yl)methyl]-4-methoxyaniline
CID 115413849
2-[(4,4-diethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 115414111
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxyaniline
CID 115413949
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
4-methoxy-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 115413955
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]aniline
CID 114490097
2-[(2-ethylmorpholin-4-yl)methyl]-4-methoxyaniline
CID 115413796
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyaniline
CID 115414065
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-phenylethanol
CID 17442681

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline (CID 115414078) is 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline is COc1ccc(N)c(CN2CCN(CC(C)C)CC2)c1.
What is the InChIKey of 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline?
The InChIKey is DLUCFBXWZTWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)11-18-6-8-19(9-7-18)12-14-10-15(20-3)4-5-16(14)17/h4-5,10,13H,6-9,11-12,17H2,1-3H3.
What are the key properties of 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline?
4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 115414078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).