(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine

C8H13N — CID 88570009

IUPAC(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(C)=C/C=C\C
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6H,3,9H2,1-2H3/b5-4-,7-6+
InChIKeyIFSDYJFBLPAVDF-SCFJQAPRSA-N
MW123.20 g/mol
LogP1.98
Rot. Bonds2

About (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine

(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine (PubChem CID 88570009) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine
PubChem CID88570009
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(C)=C/C=C\C
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6H,3,9H2,1-2H3/b5-4-,7-6+
InChIKeyIFSDYJFBLPAVDF-SCFJQAPRSA-N
XLogP1.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,5Z)-3-methylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine (CID 88570009) is (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine is C=C(N)/C(C)=C/C=C\C.
What is the InChIKey of (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine?
The InChIKey is IFSDYJFBLPAVDF-SCFJQAPRSA-N. The full InChI is InChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6H,3,9H2,1-2H3/b5-4-,7-6+.
What are the key properties of (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine?
(3E,5Z)-3-methylhepta-1,3,5-trien-2-amine has a molecular weight of 123.20 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-methylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 88570009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).