3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline

C14H23N3 — CID 68626792

IUPAC3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CN1CCNC(C)(C)C1
InChIInChI=1S/C14H23N3/c1-11-4-5-13(15)8-12(11)9-17-7-6-16-14(2,3)10-17/h4-5,8,16H,6-7,9-10,15H2,1-3H3
InChIKeyIGNSFHOJKMZXND-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.76
Rot. Bonds2

About 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline

3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline (PubChem CID 68626792) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline
PubChem CID68626792
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CN1CCNC(C)(C)C1
InChIInChI=1S/C14H23N3/c1-11-4-5-13(15)8-12(11)9-17-7-6-16-14(2,3)10-17/h4-5,8,16H,6-7,9-10,15H2,1-3H3
InChIKeyIGNSFHOJKMZXND-UHFFFAOYSA-N
XLogP1.76
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline?
The IUPAC name of 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline (CID 68626792) is 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline?
The canonical SMILES for 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline is Cc1ccc(N)cc1CN1CCNC(C)(C)C1.
What is the InChIKey of 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline?
The InChIKey is IGNSFHOJKMZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-11-4-5-13(15)8-12(11)9-17-7-6-16-14(2,3)10-17/h4-5,8,16H,6-7,9-10,15H2,1-3H3.
What are the key properties of 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline?
3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline has a molecular weight of 233.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline is sourced from PubChem (CID 68626792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).