ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline

C15H25N — CID 143322906

IUPACethane;N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\C)Nc1ccccc1.CC.CC
InChIInChI=1S/C11H13N.2C2H6/c1-3-10(4-2)12-11-8-6-5-7-9-11;2*1-2/h3-9,12H,1H2,2H3;2*1-2H3/b10-4+;;
InChIKeyMLBDTPRADLBNSS-JPRUNYMKSA-N
MW219.37 g/mol
LogP5.24
Rot. Bonds3

About ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline

ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline (PubChem CID 143322906) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline.

Molecular Properties

Compound Nameethane;N-[(3E)-penta-1,3-dien-3-yl]aniline
PubChem CID143322906
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Nameethane;N-[(3E)-penta-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\C)Nc1ccccc1.CC.CC
InChIInChI=1S/C11H13N.2C2H6/c1-3-10(4-2)12-11-8-6-5-7-9-11;2*1-2/h3-9,12H,1H2,2H3;2*1-2H3/b10-4+;;
InChIKeyMLBDTPRADLBNSS-JPRUNYMKSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.37
LogP ≤ 55.24
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-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline
CID 171844731
N-[(2E)-hepta-2,6-dien-4-yn-3-yl]aniline
CID 170309596
N-penta-1,3-dien-3-ylbenzamide
CID 76693459
1-N,1-N'-diphenylethene-1,1-diamine
CID 18406310
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methylaniline
CID 144905382
2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone
CID 143069328
3-phenyl-N-[(3E,5E)-6-(3-phenylphenyl)hepta-1,3,5-trien-3-yl]aniline
CID 139294862
(Z)-N-phenylbut-2-enamide
CID 59909226
ethane;N-phenylcarbamoyl chloride
CID 91362970
N-phenylaniline;prop-2-enoic acid
CID 160759599
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylaniline
CID 142358988
(2E,3E)-3-anilino-2-ethylidenehexa-3,5-dienoic acid
CID 145172295

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline?
The IUPAC name of ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline (CID 143322906) is ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline.
What is the SMILES notation for ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline?
The canonical SMILES for ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline is C=C/C(=C\C)Nc1ccccc1.CC.CC.
What is the InChIKey of ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline?
The InChIKey is MLBDTPRADLBNSS-JPRUNYMKSA-N. The full InChI is InChI=1S/C11H13N.2C2H6/c1-3-10(4-2)12-11-8-6-5-7-9-11;2*1-2/h3-9,12H,1H2,2H3;2*1-2H3/b10-4+;;.
What are the key properties of ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline?
ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline has a molecular weight of 219.37 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-penta-1,3-dien-3-yl]aniline is sourced from PubChem (CID 143322906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).