buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C20H21Cl2N — CID 155698291

IUPACbuta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1Cc2ccc(Cl)c(Cl)c2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-8-14(17)16(18)15(12)13(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,13H,9-10H2,1H3;3-4H,1-2H2
InChIKeyKPYYHEDBNNYAEI-UHFFFAOYSA-N
MW346.30 g/mol
LogP5.93
Rot. Bonds2

About buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline

buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155698291) has the molecular formula C20H21Cl2N and a molecular weight of 346.30 g/mol. Its IUPAC name is buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namebuta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID155698291
Molecular FormulaC20H21Cl2N
Molecular Weight346.30 g/mol
Exact Mass345.11
IUPAC Namebuta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC=C.CN1Cc2ccc(Cl)c(Cl)c2C(c2ccccc2)C1
InChIInChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-8-14(17)16(18)15(12)13(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,13H,9-10H2,1H3;3-4H,1-2H2
InChIKeyKPYYHEDBNNYAEI-UHFFFAOYSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;6,7-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 171526432
2,5-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 71450608
6,7-dichloro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
CID 11447912
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;ethane
CID 142248458
6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
CID 45261596
(10R)-4-chloro-8-methyl-10-phenyl-6,7,9,10-tetrahydro-3H-pyrazolo[3,4-i][3]benzazepine
CID 10244974
(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497428
(4R)-1-methyl-4-phenylpyrrolidin-3-imine
CID 163427854
1,3-dichloro-6-methyl-4-phenyl-4,5,7,8-tetrahydrothieno[3,4-d]azepine
CID 19826884
benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
CID 155698278
2,5-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68993738

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 155698291) is buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline is C=CC=C.CN1Cc2ccc(Cl)c(Cl)c2C(c2ccccc2)C1.
What is the InChIKey of buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KPYYHEDBNNYAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N.C4H6/c1-19-9-12-7-8-14(17)16(18)15(12)13(10-19)11-5-3-2-4-6-11;1-3-4-2/h2-8,13H,9-10H2,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 346.30 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;5,6-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155698291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).