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

C14H15ClN2 — CID 143694179

IUPAC(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1
InChIInChI=1S/C14H15ClN2/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12/h3-9,11,16H,1-2,10H2/b7-5-,13-6+
InChIKeyAGQMFXBUBZWBRR-IILXRZLBSA-N
MW246.74 g/mol
LogP3.64
Rot. Bonds6

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

(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine (PubChem CID 143694179) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
PubChem CID143694179
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
SMILESC=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1
InChIInChI=1S/C14H15ClN2/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12/h3-9,11,16H,1-2,10H2/b7-5-,13-6+
InChIKeyAGQMFXBUBZWBRR-IILXRZLBSA-N
XLogP3.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.64
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'}

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Related Compounds

(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine;ethane
CID 143694178
CID 163533915
CID 163533915
(3E,5Z)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]hepta-1,3,5-trien-4-amine
CID 143694266
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
ethane;(3Z,5E,7Z)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]nona-1,3,5,7-tetraen-5-amine
CID 143696197
2-chloro-5-(4-methylhepta-2,4,6-trienyl)pyridine
CID 123249942
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
2-[(6-chloro-3-pyridinyl)methylamino]-N-prop-2-enylacetamide
CID 115919826
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908

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?
The IUPAC name of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine (CID 143694179) is (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine.
What is the SMILES notation for (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine?
The canonical SMILES for (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine is C=C/C=C\C(=C/C=C)NCc1ccc(Cl)nc1.
What is the InChIKey of (3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine?
The InChIKey is AGQMFXBUBZWBRR-IILXRZLBSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-3-5-7-13(6-4-2)16-10-12-8-9-14(15)17-11-12/h3-9,11,16H,1-2,10H2/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?
(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine has a molecular weight of 246.74 g/mol, XLogP of 3.64, 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 is sourced from PubChem (CID 143694179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).