3,4,5-tris(aminomethyl)aniline

C9H16N4 — CID 88992453

IUPAC3,4,5-tris(aminomethyl)aniline
SMILESNCc1cc(N)cc(CN)c1CN
InChIInChI=1S/C9H16N4/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2H,3-5,10-13H2
InChIKeyBRRLOUDEGNNAIY-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.36
Rot. Bonds3

About 3,4,5-tris(aminomethyl)aniline

3,4,5-tris(aminomethyl)aniline (PubChem CID 88992453) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4,5-tris(aminomethyl)aniline.

Molecular Properties

Compound Name3,4,5-tris(aminomethyl)aniline
PubChem CID88992453
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3,4,5-tris(aminomethyl)aniline
SMILESNCc1cc(N)cc(CN)c1CN
InChIInChI=1S/C9H16N4/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2H,3-5,10-13H2
InChIKeyBRRLOUDEGNNAIY-UHFFFAOYSA-N
XLogP-0.36
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(aminomethyl)aniline?
The IUPAC name of 3,4,5-tris(aminomethyl)aniline (CID 88992453) is 3,4,5-tris(aminomethyl)aniline.
What is the SMILES notation for 3,4,5-tris(aminomethyl)aniline?
The canonical SMILES for 3,4,5-tris(aminomethyl)aniline is NCc1cc(N)cc(CN)c1CN.
What is the InChIKey of 3,4,5-tris(aminomethyl)aniline?
The InChIKey is BRRLOUDEGNNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c10-3-6-1-8(13)2-7(4-11)9(6)5-12/h1-2H,3-5,10-13H2.
What are the key properties of 3,4,5-tris(aminomethyl)aniline?
3,4,5-tris(aminomethyl)aniline has a molecular weight of 180.25 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(aminomethyl)aniline is sourced from PubChem (CID 88992453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).