[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine

C13H21N3O2 — CID 117026870

IUPAC[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine
SMILESCOc1ccc(N2CCNC(CN)C2)c(OC)c1
InChIInChI=1S/C13H21N3O2/c1-17-11-3-4-12(13(7-11)18-2)16-6-5-15-10(8-14)9-16/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3
InChIKeyMEGRSPFLBXZKLB-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.44
Rot. Bonds4

About [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine

[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine (PubChem CID 117026870) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine
PubChem CID117026870
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine
SMILESCOc1ccc(N2CCNC(CN)C2)c(OC)c1
InChIInChI=1S/C13H21N3O2/c1-17-11-3-4-12(13(7-11)18-2)16-6-5-15-10(8-14)9-16/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3
InChIKeyMEGRSPFLBXZKLB-UHFFFAOYSA-N
XLogP0.44
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine?
The IUPAC name of [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine (CID 117026870) is [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine.
What is the SMILES notation for [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine?
The canonical SMILES for [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine is COc1ccc(N2CCNC(CN)C2)c(OC)c1.
What is the InChIKey of [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine?
The InChIKey is MEGRSPFLBXZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-17-11-3-4-12(13(7-11)18-2)16-6-5-15-10(8-14)9-16/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3.
What are the key properties of [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine?
[4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine has a molecular weight of 251.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethoxyphenyl)piperazin-2-yl]methanamine is sourced from PubChem (CID 117026870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).