(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine

C17H27N — CID 135278055

IUPAC(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine
SMILESC=C/C(=C\C=C\CC(C)C)C(=C)NCCC(=C)C
InChIInChI=1S/C17H27N/c1-7-17(11-9-8-10-14(2)3)16(6)18-13-12-15(4)5/h7-9,11,14,18H,1,4,6,10,12-13H2,2-3,5H3/b9-8+,17-11+
InChIKeyQOGRBBKYLNVQRI-WRFVMNGSSA-N
MW245.41 g/mol
LogP4.77
Rot. Bonds9

About (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine

(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine (PubChem CID 135278055) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine
PubChem CID135278055
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine
SMILESC=C/C(=C\C=C\CC(C)C)C(=C)NCCC(=C)C
InChIInChI=1S/C17H27N/c1-7-17(11-9-8-10-14(2)3)16(6)18-13-12-15(4)5/h7-9,11,14,18H,1,4,6,10,12-13H2,2-3,5H3/b9-8+,17-11+
InChIKeyQOGRBBKYLNVQRI-WRFVMNGSSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine (CID 135278055) is (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine is C=C/C(=C\C=C\CC(C)C)C(=C)NCCC(=C)C.
What is the InChIKey of (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine?
The InChIKey is QOGRBBKYLNVQRI-WRFVMNGSSA-N. The full InChI is InChI=1S/C17H27N/c1-7-17(11-9-8-10-14(2)3)16(6)18-13-12-15(4)5/h7-9,11,14,18H,1,4,6,10,12-13H2,2-3,5H3/b9-8+,17-11+.
What are the key properties of (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine?
(3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine has a molecular weight of 245.41 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethenyl-8-methyl-N-(3-methylbut-3-enyl)nona-1,3,5-trien-2-amine is sourced from PubChem (CID 135278055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).