[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine

C28H44N2 — CID 143932432

IUPAC[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine
SMILESC/C=C(\C)c1ccccc1CN.C=C(/C=C\C=C/C)CCNC(=C)C.C=C(C)CC
InChIInChI=1S/C12H19N.C11H15N.C5H10/c1-5-6-7-8-12(4)9-10-13-11(2)3;1-3-9(2)11-7-5-4-6-10(11)8-12;1-4-5(2)3/h5-8,13H,2,4,9-10H2,1,3H3;3-7H,8,12H2,1-2H3;2,4H2,1,3H3/b6-5-,8-7-;9-3+;
InChIKeyJKTOXRONFXVMEY-PCEIWFEZSA-N
MW408.67 g/mol
LogP7.73
Rot. Bonds9

About [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine

[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine (PubChem CID 143932432) has the molecular formula C28H44N2 and a molecular weight of 408.67 g/mol. Its IUPAC name is [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine.

Molecular Properties

Compound Name[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine
PubChem CID143932432
Molecular FormulaC28H44N2
Molecular Weight408.67 g/mol
Exact Mass408.35
IUPAC Name[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine
SMILESC/C=C(\C)c1ccccc1CN.C=C(/C=C\C=C/C)CCNC(=C)C.C=C(C)CC
InChIInChI=1S/C12H19N.C11H15N.C5H10/c1-5-6-7-8-12(4)9-10-13-11(2)3;1-3-9(2)11-7-5-4-6-10(11)8-12;1-4-5(2)3/h5-8,13H,2,4,9-10H2,1,3H3;3-7H,8,12H2,1-2H3;2,4H2,1,3H3/b6-5-,8-7-;9-3+;
InChIKeyJKTOXRONFXVMEY-PCEIWFEZSA-N
XLogP7.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine?
The IUPAC name of [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine (CID 143932432) is [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine.
What is the SMILES notation for [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine?
The canonical SMILES for [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine is C/C=C(\C)c1ccccc1CN.C=C(/C=C\C=C/C)CCNC(=C)C.C=C(C)CC.
What is the InChIKey of [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine?
The InChIKey is JKTOXRONFXVMEY-PCEIWFEZSA-N. The full InChI is InChI=1S/C12H19N.C11H15N.C5H10/c1-5-6-7-8-12(4)9-10-13-11(2)3;1-3-9(2)11-7-5-4-6-10(11)8-12;1-4-5(2)3/h5-8,13H,2,4,9-10H2,1,3H3;3-7H,8,12H2,1-2H3;2,4H2,1,3H3/b6-5-,8-7-;9-3+;.
What are the key properties of [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine?
[2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine has a molecular weight of 408.67 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-but-2-en-2-yl]phenyl]methanamine;2-methylbut-1-ene;(4Z,6Z)-3-methylidene-N-prop-1-en-2-ylocta-4,6-dien-1-amine is sourced from PubChem (CID 143932432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).