(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine

C13H17N — CID 134301487

IUPAC(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine
SMILESC#C/C(=C/C=C\N(C)CC)C(=C)C=C
InChIInChI=1S/C13H17N/c1-6-12(4)13(7-2)10-9-11-14(5)8-3/h2,6,9-11H,1,4,8H2,3,5H3/b11-9-,13-10-
InChIKeyBCPZEELPLROZAC-VYXXYXFFSA-N
MW187.29 g/mol
LogP2.75
Rot. Bonds5

About (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine

(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine (PubChem CID 134301487) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine
PubChem CID134301487
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine
SMILESC#C/C(=C/C=C\N(C)CC)C(=C)C=C
InChIInChI=1S/C13H17N/c1-6-12(4)13(7-2)10-9-11-14(5)8-3/h2,6,9-11H,1,4,8H2,3,5H3/b11-9-,13-10-
InChIKeyBCPZEELPLROZAC-VYXXYXFFSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine?
The IUPAC name of (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine (CID 134301487) is (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine?
The canonical SMILES for (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine is C#C/C(=C/C=C\N(C)CC)C(=C)C=C.
What is the InChIKey of (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine?
The InChIKey is BCPZEELPLROZAC-VYXXYXFFSA-N. The full InChI is InChI=1S/C13H17N/c1-6-12(4)13(7-2)10-9-11-14(5)8-3/h2,6,9-11H,1,4,8H2,3,5H3/b11-9-,13-10-.
What are the key properties of (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine?
(1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-N-ethyl-4-ethynyl-N-methyl-5-methylidenehepta-1,3,6-trien-1-amine is sourced from PubChem (CID 134301487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).