(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene

C32H49NO — CID 144632079

IUPAC(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene
SMILESCC.CC(=C/Cc1ccccc1C(C)(C)C)/C(=C\N)c1ccccc1.CCC(C)/C=C(/C)OC
InChIInChI=1S/C22H27N.C8H16O.C2H6/c1-17(20(16-23)18-10-6-5-7-11-18)14-15-19-12-8-9-13-21(19)22(2,3)4;1-5-7(2)6-8(3)9-4;1-2/h5-14,16H,15,23H2,1-4H3;6-7H,5H2,1-4H3;1-2H3/b17-14-,20-16+;8-6-;
InChIKeyBXTFXGFSNQUMBD-XTYDHNORSA-N
MW463.75 g/mol
LogP9.08
Rot. Bonds7

About (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene

(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene (PubChem CID 144632079) has the molecular formula C32H49NO and a molecular weight of 463.75 g/mol. Its IUPAC name is (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene.

Molecular Properties

Compound Name(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene
PubChem CID144632079
Molecular FormulaC32H49NO
Molecular Weight463.75 g/mol
Exact Mass463.38
IUPAC Name(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene
SMILESCC.CC(=C/Cc1ccccc1C(C)(C)C)/C(=C\N)c1ccccc1.CCC(C)/C=C(/C)OC
InChIInChI=1S/C22H27N.C8H16O.C2H6/c1-17(20(16-23)18-10-6-5-7-11-18)14-15-19-12-8-9-13-21(19)22(2,3)4;1-5-7(2)6-8(3)9-4;1-2/h5-14,16H,15,23H2,1-4H3;6-7H,5H2,1-4H3;1-2H3/b17-14-,20-16+;8-6-;
InChIKeyBXTFXGFSNQUMBD-XTYDHNORSA-N
XLogP9.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane
CID 144609492
(1E,3Z)-5-[2-(1,2-dimethylcyclopropyl)phenyl]-3-methyl-2-phenylpenta-1,3-dien-1-amine
CID 144512574
4-methylhex-2-en-2-ylbenzene
CID 76543432
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid
CID 67512310
ethane;1-[3-methyl-3-[2-[(2Z)-3-methyl-4-phenylpenta-2,4-dienyl]phenyl]pentan-2-yl]-6-(2-methylphenyl)-2H-pyridine
CID 144579286
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
1-methoxybut-1-enylbenzene
CID 69305429
1-[2-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114917
methyl 2-(2-tert-butylanilino)butanoate
CID 113292387
(2E,4Z)-N-methyl-1-(2-methylphenyl)-4-phenylhexa-2,4-dien-3-amine
CID 146631347
(1Z,3Z)-5-methyl-1-phenylhepta-1,3-dien-1-amine
CID 144815854

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene?
The IUPAC name of (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene (CID 144632079) is (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene.
What is the SMILES notation for (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene?
The canonical SMILES for (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene is CC.CC(=C/Cc1ccccc1C(C)(C)C)/C(=C\N)c1ccccc1.CCC(C)/C=C(/C)OC.
What is the InChIKey of (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene?
The InChIKey is BXTFXGFSNQUMBD-XTYDHNORSA-N. The full InChI is InChI=1S/C22H27N.C8H16O.C2H6/c1-17(20(16-23)18-10-6-5-7-11-18)14-15-19-12-8-9-13-21(19)22(2,3)4;1-5-7(2)6-8(3)9-4;1-2/h5-14,16H,15,23H2,1-4H3;6-7H,5H2,1-4H3;1-2H3/b17-14-,20-16+;8-6-;.
What are the key properties of (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene?
(1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene has a molecular weight of 463.75 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-(2-tert-butylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;ethane;(Z)-2-methoxy-4-methylhex-2-ene is sourced from PubChem (CID 144632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).