(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine

C9H17N3 — CID 162443452

IUPAC(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
SMILESC=C/C=C(\N)N1CCN(C)CC1
InChIInChI=1S/C9H17N3/c1-3-4-9(10)12-7-5-11(2)6-8-12/h3-4H,1,5-8,10H2,2H3/b9-4+
InChIKeyGWMNPJGJXJPGJI-RUDMXATFSA-N
MW167.26 g/mol
LogP0.22
Rot. Bonds2

About (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine

(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine (PubChem CID 162443452) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
PubChem CID162443452
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
SMILESC=C/C=C(\N)N1CCN(C)CC1
InChIInChI=1S/C9H17N3/c1-3-4-9(10)12-7-5-11(2)6-8-12/h3-4H,1,5-8,10H2,2H3/b9-4+
InChIKeyGWMNPJGJXJPGJI-RUDMXATFSA-N
XLogP0.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-1,3-butadienyl]-4-methylpiperazine
CID 15665727
(1E,3Z)-1-piperazin-1-ylhexa-1,3,5-trien-1-amine
CID 89109784
1-[(1E)-buta-1,3-dienyl]-4-ethylpiperazine
CID 118476491
N-[1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]methanimine
CID 123244077
(1E)-N,N-dimethyl-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
CID 134424054
(3E)-4-(4-methylpiperazin-1-yl)buta-1,3-diene-1,1,4-triamine
CID 134555198
ethane;(1E)-4-methyl-1-(4-methylpiperazin-1-yl)penta-1,3-dien-1-amine
CID 144151499
1-(4-Methylpiperazin-1-yl)prop-2-en-1-amine
CID 155441984
(1E)-N-methyl-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
CID 156336694
(E)-N-methyl-1-(4-methylpiperazin-1-yl)prop-1-en-1-amine
CID 156371262
(1E)-N-ethyl-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine
CID 156543262
(E)-1-(4-methylpiperazin-1-yl)prop-1-en-1-amine
CID 166952179

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine (CID 162443452) is (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine is C=C/C=C(\N)N1CCN(C)CC1.
What is the InChIKey of (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
The InChIKey is GWMNPJGJXJPGJI-RUDMXATFSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-4-9(10)12-7-5-11(2)6-8-12/h3-4H,1,5-8,10H2,2H3/b9-4+.
What are the key properties of (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine?
(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine has a molecular weight of 167.26 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dien-1-amine is sourced from PubChem (CID 162443452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).