(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine

C9H19N5 — CID 134555198

IUPAC(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine
SMILESCN1CCN(/C(N)=C/C=C(N)N)CC1
InChIInChI=1S/C9H19N5/c1-13-4-6-14(7-5-13)9(12)3-2-8(10)11/h2-3H,4-7,10-12H2,1H3/b9-3+
InChIKeyNQQGTYRSJKBJRO-YCRREMRBSA-N
MW197.29 g/mol
LogP-1.21
Rot. Bonds2

About (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine

(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine (PubChem CID 134555198) has the molecular formula C9H19N5 and a molecular weight of 197.29 g/mol. Its IUPAC name is (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine
PubChem CID134555198
Molecular FormulaC9H19N5
Molecular Weight197.29 g/mol
Exact Mass197.16
IUPAC Name(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine
SMILESCN1CCN(/C(N)=C/C=C(N)N)CC1
InChIInChI=1S/C9H19N5/c1-13-4-6-14(7-5-13)9(12)3-2-8(10)11/h2-3H,4-7,10-12H2,1H3/b9-3+
InChIKeyNQQGTYRSJKBJRO-YCRREMRBSA-N
XLogP-1.21
TPSA84.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine (CID 134555198) is (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine is CN1CCN(/C(N)=C/C=C(N)N)CC1.
What is the InChIKey of (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine?
The InChIKey is NQQGTYRSJKBJRO-YCRREMRBSA-N. The full InChI is InChI=1S/C9H19N5/c1-13-4-6-14(7-5-13)9(12)3-2-8(10)11/h2-3H,4-7,10-12H2,1H3/b9-3+.
What are the key properties of (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine?
(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine has a molecular weight of 197.29 g/mol, XLogP of -1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 134555198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).