but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline

C20H31N — CID 145019617

IUPACbut-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline
SMILESC.C=C/C=C\C(=C)CCc1ccc(N)cc1C.CC=CC
InChIInChI=1S/C15H19N.C4H8.CH4/c1-4-5-6-12(2)7-8-14-9-10-15(16)11-13(14)3;1-3-4-2;/h4-6,9-11H,1-2,7-8,16H2,3H3;3-4H,1-2H3;1H4/b6-5-;;
InChIKeyDDEQAYQIIUDKMQ-XNOMRPDFSA-N
MW285.47 g/mol
LogP6.03
Rot. Bonds5

About but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline

but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline (PubChem CID 145019617) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline.

Molecular Properties

Compound Namebut-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline
PubChem CID145019617
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Namebut-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline
SMILESC.C=C/C=C\C(=C)CCc1ccc(N)cc1C.CC=CC
InChIInChI=1S/C15H19N.C4H8.CH4/c1-4-5-6-12(2)7-8-14-9-10-15(16)11-13(14)3;1-3-4-2;/h4-6,9-11H,1-2,7-8,16H2,3H3;3-4H,1-2H3;1H4/b6-5-;;
InChIKeyDDEQAYQIIUDKMQ-XNOMRPDFSA-N
XLogP6.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline?
The IUPAC name of but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline (CID 145019617) is but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline.
What is the SMILES notation for but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline?
The canonical SMILES for but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline is C.C=C/C=C\C(=C)CCc1ccc(N)cc1C.CC=CC.
What is the InChIKey of but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline?
The InChIKey is DDEQAYQIIUDKMQ-XNOMRPDFSA-N. The full InChI is InChI=1S/C15H19N.C4H8.CH4/c1-4-5-6-12(2)7-8-14-9-10-15(16)11-13(14)3;1-3-4-2;/h4-6,9-11H,1-2,7-8,16H2,3H3;3-4H,1-2H3;1H4/b6-5-;;.
What are the key properties of but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline?
but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline has a molecular weight of 285.47 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;methane;3-methyl-4-[(4Z)-3-methylidenehepta-4,6-dienyl]aniline is sourced from PubChem (CID 145019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).