(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine

C12H17N — CID 170141332

IUPAC(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
SMILESC=C/C=C\C(=C/C)C(=C)NC(=C)C
InChIInChI=1S/C12H17N/c1-6-8-9-12(7-2)11(5)13-10(3)4/h6-9,13H,1,3,5H2,2,4H3/b9-8-,12-7+
InChIKeyIEHJDXUAZCLGBB-ZHCAKQDLSA-N
MW175.27 g/mol
LogP3.31
Rot. Bonds5

About (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine

(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine (PubChem CID 170141332) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
PubChem CID170141332
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine
SMILESC=C/C=C\C(=C/C)C(=C)NC(=C)C
InChIInChI=1S/C12H17N/c1-6-8-9-12(7-2)11(5)13-10(3)4/h6-9,13H,1,3,5H2,2,4H3/b9-8-,12-7+
InChIKeyIEHJDXUAZCLGBB-ZHCAKQDLSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E,6E)-5-ethylidene-6-methylocta-1,3,6-triene
CID 155717462
(3E,5Z)-3-methyl-N-prop-1-en-2-ylocta-1,3,5,7-tetraen-4-amine
CID 170231380
6-methyl-5-prop-1-en-2-ylnona-1,3,5,7-tetraene
CID 123254691
(3Z,5Z)-5-methylhepta-1,3,5-triene;propane
CID 142516353
1-[[(2Z,4E,5Z)-4-ethylideneocta-2,5,7-trien-3-yl]amino]propan-2-one
CID 142835639
N-[(3E)-3-[(1Z)-buta-1,3-dienyl]octa-1,3-dien-2-yl]ethanethioamide
CID 143003624
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]acetamide
CID 129215041
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
ethane;(3Z,6E)-6-methyl-5-methylideneocta-1,3,6-triene
CID 145268478
(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
CID 142221683

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine?
The IUPAC name of (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine (CID 170141332) is (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine.
What is the SMILES notation for (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine?
The canonical SMILES for (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine is C=C/C=C\C(=C/C)C(=C)NC(=C)C.
What is the InChIKey of (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine?
The InChIKey is IEHJDXUAZCLGBB-ZHCAKQDLSA-N. The full InChI is InChI=1S/C12H17N/c1-6-8-9-12(7-2)11(5)13-10(3)4/h6-9,13H,1,3,5H2,2,4H3/b9-8-,12-7+.
What are the key properties of (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine?
(3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine has a molecular weight of 175.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-N-prop-1-en-2-ylhepta-1,4,6-trien-2-amine is sourced from PubChem (CID 170141332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).