2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine

C18H22N2 — CID 143115277

IUPAC2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine
SMILESC=C/C=C\C(\C=C\C(=C)c1cc(N)ccc1NC)=C/C
InChIInChI=1S/C18H22N2/c1-5-7-8-15(6-2)10-9-14(3)17-13-16(19)11-12-18(17)20-4/h5-13,20H,1,3,19H2,2,4H3/b8-7-,10-9+,15-6+
InChIKeyWHFKYBLJROBUQC-CRCAVJISSA-N
MW266.39 g/mol
LogP4.57
Rot. Bonds6

About 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine

2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine (PubChem CID 143115277) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine
PubChem CID143115277
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine
SMILESC=C/C=C\C(\C=C\C(=C)c1cc(N)ccc1NC)=C/C
InChIInChI=1S/C18H22N2/c1-5-7-8-15(6-2)10-9-14(3)17-13-16(19)11-12-18(17)20-4/h5-13,20H,1,3,19H2,2,4H3/b8-7-,10-9+,15-6+
InChIKeyWHFKYBLJROBUQC-CRCAVJISSA-N
XLogP4.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine (CID 143115277) is 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine is C=C/C=C\C(\C=C\C(=C)c1cc(N)ccc1NC)=C/C.
What is the InChIKey of 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is WHFKYBLJROBUQC-CRCAVJISSA-N. The full InChI is InChI=1S/C18H22N2/c1-5-7-8-15(6-2)10-9-14(3)17-13-16(19)11-12-18(17)20-4/h5-13,20H,1,3,19H2,2,4H3/b8-7-,10-9+,15-6+.
What are the key properties of 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine?
2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 266.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E,6Z)-5-ethylidenenona-1,3,6,8-tetraen-2-yl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 143115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).