ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline

C17H27N — CID 144531022

IUPACethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
SMILESC=C/C=C(\C=C)N(C)c1ccccc1.CC.CC
InChIInChI=1S/C13H15N.2C2H6/c1-4-9-12(5-2)14(3)13-10-7-6-8-11-13;2*1-2/h4-11H,1-2H2,3H3;2*1-2H3/b12-9+;;
InChIKeyNAFQOVXTALKEHK-ANOGCNOSSA-N
MW245.41 g/mol
LogP5.43
Rot. Bonds4

About ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline

ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline (PubChem CID 144531022) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline.

Molecular Properties

Compound Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
PubChem CID144531022
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Nameethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
SMILESC=C/C=C(\C=C)N(C)c1ccccc1.CC.CC
InChIInChI=1S/C13H15N.2C2H6/c1-4-9-12(5-2)14(3)13-10-7-6-8-11-13;2*1-2/h4-11H,1-2H2,3H3;2*1-2H3/b12-9+;;
InChIKeyNAFQOVXTALKEHK-ANOGCNOSSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The IUPAC name of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline (CID 144531022) is ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline.
What is the SMILES notation for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The canonical SMILES for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline is C=C/C=C(\C=C)N(C)c1ccccc1.CC.CC.
What is the InChIKey of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The InChIKey is NAFQOVXTALKEHK-ANOGCNOSSA-N. The full InChI is InChI=1S/C13H15N.2C2H6/c1-4-9-12(5-2)14(3)13-10-7-6-8-11-13;2*1-2/h4-11H,1-2H2,3H3;2*1-2H3/b12-9+;;.
What are the key properties of ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline has a molecular weight of 245.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline is sourced from PubChem (CID 144531022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).