(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane

C18H23ClN2 — CID 145333868

IUPAC(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane
SMILESC=C/C=C\C=C\C(\C=C(/N)c1ccccc1)=N\CCl.CC
InChIInChI=1S/C16H17ClN2.C2H6/c1-2-3-4-8-11-15(19-13-17)12-16(18)14-9-6-5-7-10-14;1-2/h2-12H,1,13,18H2;1-2H3/b4-3-,11-8+,16-12-,19-15-;
InChIKeyMAIGEIPHZIMRHB-SUAIXIIGSA-N
MW302.85 g/mol
LogP4.95
Rot. Bonds6

About (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane

(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane (PubChem CID 145333868) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane.

Molecular Properties

Compound Name(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane
PubChem CID145333868
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane
SMILESC=C/C=C\C=C\C(\C=C(/N)c1ccccc1)=N\CCl.CC
InChIInChI=1S/C16H17ClN2.C2H6/c1-2-3-4-8-11-15(19-13-17)12-16(18)14-9-6-5-7-10-14;1-2/h2-12H,1,13,18H2;1-2H3/b4-3-,11-8+,16-12-,19-15-;
InChIKeyMAIGEIPHZIMRHB-SUAIXIIGSA-N
XLogP4.95
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]imino-1-phenylprop-1-en-1-amine
CID 178060886
(1Z,5Z,7Z)-3-N-methyl-1-phenyldeca-1,5,7,9-tetraene-1,3-diamine
CID 144956917
(Z)-3-butylimino-1,3-diphenylprop-1-en-1-amine
CID 11000397
(Z)-4-amino-2-oxo-4-phenylbut-3-enamide
CID 164569875
1-phenyl-3-(trifluoromethylimino)but-1-en-1-amine
CID 152820885
(3Z)-5,6-dimethylhepta-1,3,5-triene;ethane;prop-1-en-2-ylbenzene
CID 143844790
3-amino-3-phenylprop-2-enethioamide
CID 71410978
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
(E)-3,3-dimethyl-1-phenylbut-1-en-1-amine
CID 67619754
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
1-methyl-1-[(1E)-1-phenylbuta-1,3-dienyl]hydrazine
CID 89298001
N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(2-methylpropyl)benzenecarboximidamide
CID 123765844

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane?
The IUPAC name of (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane (CID 145333868) is (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane.
What is the SMILES notation for (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane?
The canonical SMILES for (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane is C=C/C=C\C=C\C(\C=C(/N)c1ccccc1)=N\CCl.CC.
What is the InChIKey of (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane?
The InChIKey is MAIGEIPHZIMRHB-SUAIXIIGSA-N. The full InChI is InChI=1S/C16H17ClN2.C2H6/c1-2-3-4-8-11-15(19-13-17)12-16(18)14-9-6-5-7-10-14;1-2/h2-12H,1,13,18H2;1-2H3/b4-3-,11-8+,16-12-,19-15-;.
What are the key properties of (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane?
(1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane has a molecular weight of 302.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,4E,6Z)-3-(chloromethylimino)-1-phenylnona-1,4,6,8-tetraen-1-amine;ethane is sourced from PubChem (CID 145333868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).