N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline

C17H23N — CID 134257112

IUPACN-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline
SMILESC=C/C=C(C)\C(=C\Nc1ccccc1)CCCC
InChIInChI=1S/C17H23N/c1-4-6-11-16(15(3)10-5-2)14-18-17-12-8-7-9-13-17/h5,7-10,12-14,18H,2,4,6,11H2,1,3H3/b15-10-,16-14+
InChIKeyOTGXZGMVKHXETH-OPQFGGCESA-N
MW241.38 g/mol
LogP5.30
Rot. Bonds7

About N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline

N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline (PubChem CID 134257112) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline
PubChem CID134257112
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC NameN-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline
SMILESC=C/C=C(C)\C(=C\Nc1ccccc1)CCCC
InChIInChI=1S/C17H23N/c1-4-6-11-16(15(3)10-5-2)14-18-17-12-8-7-9-13-17/h5,7-10,12-14,18H,2,4,6,11H2,1,3H3/b15-10-,16-14+
InChIKeyOTGXZGMVKHXETH-OPQFGGCESA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
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 N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline?
The IUPAC name of N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline (CID 134257112) is N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline.
What is the SMILES notation for N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline?
The canonical SMILES for N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline is C=C/C=C(C)\C(=C\Nc1ccccc1)CCCC.
What is the InChIKey of N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline?
The InChIKey is OTGXZGMVKHXETH-OPQFGGCESA-N. The full InChI is InChI=1S/C17H23N/c1-4-6-11-16(15(3)10-5-2)14-18-17-12-8-7-9-13-17/h5,7-10,12-14,18H,2,4,6,11H2,1,3H3/b15-10-,16-14+.
What are the key properties of N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline?
N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline has a molecular weight of 241.38 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 134257112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).