5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline

C16H27N3O — CID 62774197

IUPAC5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
SMILESCCC(C)N1CCN(Cc2ccc(OC)c(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-4-13(2)19-9-7-18(8-10-19)12-14-5-6-16(20-3)15(17)11-14/h5-6,11,13H,4,7-10,12,17H2,1-3H3
InChIKeyZWCWPMWYOFDPCZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.19
Rot. Bonds5

About 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline

5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline (PubChem CID 62774197) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
PubChem CID62774197
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline
SMILESCCC(C)N1CCN(Cc2ccc(OC)c(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-4-13(2)19-9-7-18(8-10-19)12-14-5-6-16(20-3)15(17)11-14/h5-6,11,13H,4,7-10,12,17H2,1-3H3
InChIKeyZWCWPMWYOFDPCZ-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
CID 62886240
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
[4-[(4-butan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 62772849
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
1-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine
CID 2878740
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303
[2-methoxy-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 106785252

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline?
The IUPAC name of 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline (CID 62774197) is 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline is CCC(C)N1CCN(Cc2ccc(OC)c(N)c2)CC1.
What is the InChIKey of 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline?
The InChIKey is ZWCWPMWYOFDPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-13(2)19-9-7-18(8-10-19)12-14-5-6-16(20-3)15(17)11-14/h5-6,11,13H,4,7-10,12,17H2,1-3H3.
What are the key properties of 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline?
5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline has a molecular weight of 277.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-ylpiperazin-1-yl)methyl]-2-methoxyaniline is sourced from PubChem (CID 62774197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).