(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine

C14H27N3 — CID 138535108

IUPAC(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine
SMILESCCC(C)N(N)/C(C)=C/C(C)=C(C)\C=C(/C)N
InChIInChI=1S/C14H27N3/c1-7-13(5)17(16)14(6)9-11(3)10(2)8-12(4)15/h8-9,13H,7,15-16H2,1-6H3/b11-10-,12-8+,14-9+
InChIKeyOPDGKDVGVTWVMB-RAPMJVSDSA-N
MW237.39 g/mol
LogP3.06
Rot. Bonds5

About (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine

(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine (PubChem CID 138535108) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine
PubChem CID138535108
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine
SMILESCCC(C)N(N)/C(C)=C/C(C)=C(C)\C=C(/C)N
InChIInChI=1S/C14H27N3/c1-7-13(5)17(16)14(6)9-11(3)10(2)8-12(4)15/h8-9,13H,7,15-16H2,1-6H3/b11-10-,12-8+,14-9+
InChIKeyOPDGKDVGVTWVMB-RAPMJVSDSA-N
XLogP3.06
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine (CID 138535108) is (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine is CCC(C)N(N)/C(C)=C/C(C)=C(C)\C=C(/C)N.
What is the InChIKey of (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine?
The InChIKey is OPDGKDVGVTWVMB-RAPMJVSDSA-N. The full InChI is InChI=1S/C14H27N3/c1-7-13(5)17(16)14(6)9-11(3)10(2)8-12(4)15/h8-9,13H,7,15-16H2,1-6H3/b11-10-,12-8+,14-9+.
What are the key properties of (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine?
(2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine has a molecular weight of 237.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-7-[amino(butan-2-yl)amino]-4,5-dimethylocta-2,4,6-trien-2-amine is sourced from PubChem (CID 138535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).