(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane

C16H21ClN2 — CID 143694178

IUPAC(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane
SMILESC=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1.CC
InChIInChI=1S/C14H15ClN2.C2H6/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12;1-2/h3-9,11,16H,1-2,10H2;1-2H3/b7-5-,13-6+;
InChIKeyROFRWWGYRFYWMG-XTMQYXHHSA-N
MW276.81 g/mol
LogP4.66
Rot. Bonds6

About (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane

(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane (PubChem CID 143694178) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane.

Molecular Properties

Compound Name(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane
PubChem CID143694178
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane
SMILESC=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1.CC
InChIInChI=1S/C14H15ClN2.C2H6/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12;1-2/h3-9,11,16H,1-2,10H2;1-2H3/b7-5-,13-6+;
InChIKeyROFRWWGYRFYWMG-XTMQYXHHSA-N
XLogP4.66
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane with MolForge

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Related Compounds

(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
CID 143694179
ethane;(3Z,5E,7Z)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]nona-1,3,5,7-tetraen-5-amine
CID 143696197
(3E,5Z)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hepta-1,3,5-trien-4-amine
CID 143694266
CID 163533915
CID 163533915
2-chloro-5-(4-methylhepta-2,4,6-trienyl)pyridine
CID 123249942
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
2-[(6-chloro-3-pyridinyl)methylamino]-N-prop-2-enylacetamide
CID 115919826
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane?
The IUPAC name of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane (CID 143694178) is (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane.
What is the SMILES notation for (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane?
The canonical SMILES for (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane is C=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1.CC.
What is the InChIKey of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane?
The InChIKey is ROFRWWGYRFYWMG-XTMQYXHHSA-N. The full InChI is InChI=1S/C14H15ClN2.C2H6/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12;1-2/h3-9,11,16H,1-2,10H2;1-2H3/b7-5-,13-6+;.
What are the key properties of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane?
(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane has a molecular weight of 276.81 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane is sourced from PubChem (CID 143694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).