(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine

C8H15N3 — CID 144666696

IUPAC(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine
SMILESCC1(/C(C=C(N)N)=C/N)CC1
InChIInChI=1S/C8H15N3/c1-8(2-3-8)6(5-9)4-7(10)11/h4-5H,2-3,9-11H2,1H3/b6-5+
InChIKeyYEMBVDAYWVHXQT-AATRIKPKSA-N
MW153.23 g/mol
LogP0.39
Rot. Bonds2

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

(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine (PubChem CID 144666696) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine
PubChem CID144666696
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine
SMILESCC1(/C(C=C(N)N)=C/N)CC1
InChIInChI=1S/C8H15N3/c1-8(2-3-8)6(5-9)4-7(10)11/h4-5H,2-3,9-11H2,1H3/b6-5+
InChIKeyYEMBVDAYWVHXQT-AATRIKPKSA-N
XLogP0.39
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine (CID 144666696) is (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine is CC1(/C(C=C(N)N)=C/N)CC1.
What is the InChIKey of (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine?
The InChIKey is YEMBVDAYWVHXQT-AATRIKPKSA-N. The full InChI is InChI=1S/C8H15N3/c1-8(2-3-8)6(5-9)4-7(10)11/h4-5H,2-3,9-11H2,1H3/b6-5+.
What are the key properties of (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine?
(3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine has a molecular weight of 153.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-methylcyclopropyl)buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 144666696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).