N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline

C16H21N — CID 118027593

IUPACN-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
SMILESC=C/C(=C\C=C\Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N/c1-5-14(16(2,3)4)10-9-13-17-15-11-7-6-8-12-15/h5-13,17H,1H2,2-4H3/b13-9+,14-10+
InChIKeyPZVZYXPSFPNRGX-UTLPMFLDSA-N
MW227.35 g/mol
LogP4.77
Rot. Bonds4

About N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline

N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline (PubChem CID 118027593) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline.

Molecular Properties

Compound NameN-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
PubChem CID118027593
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC NameN-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
SMILESC=C/C(=C\C=C\Nc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H21N/c1-5-14(16(2,3)4)10-9-13-17-15-11-7-6-8-12-15/h5-13,17H,1H2,2-4H3/b13-9+,14-10+
InChIKeyPZVZYXPSFPNRGX-UTLPMFLDSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E)-hexa-1,3,5-trienyl]aniline
CID 88563341
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
dimethyl 2-(3-anilinoprop-2-enylidene)propanedioate
CID 72578596
N-[(1E,3Z,5Z)-4-methyl-6-phenylhexa-1,3,5-trienyl]aniline
CID 143914074
benzene;bis(N-prop-1-enylaniline)
CID 70363490
[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
2-(5-anilino-2-hydroxypenta-2,4-dienylidene)propanedinitrile
CID 4140224
2-anilinoethenol
CID 154058037
N-ethenylaniline;methanamine
CID 143723226
N-[(1E)-penta-1,4-dienyl]aniline
CID 142183076
(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
CID 88999679

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline?
The IUPAC name of N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline (CID 118027593) is N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline.
What is the SMILES notation for N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline?
The canonical SMILES for N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline is C=C/C(=C\C=C\Nc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline?
The InChIKey is PZVZYXPSFPNRGX-UTLPMFLDSA-N. The full InChI is InChI=1S/C16H21N/c1-5-14(16(2,3)4)10-9-13-17-15-11-7-6-8-12-15/h5-13,17H,1H2,2-4H3/b13-9+,14-10+.
What are the key properties of N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline?
N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline has a molecular weight of 227.35 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline is sourced from PubChem (CID 118027593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).