N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine

C21H23N3O — CID 129439557

IUPACN-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCOc1ccc(/C=C/C=NNC2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H23N3O/c1-21(2)15-17-8-4-5-9-19(17)20(23-21)24-22-14-6-7-16-10-12-18(25-3)13-11-16/h4-14H,15H2,1-3H3,(H,23,24)/b7-6+,22-14?
InChIKeyMXOGUZOOEYUPHV-FOZBLGBGSA-N
MW333.44 g/mol
LogP4.07
Rot. Bonds4

About N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine

N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine (PubChem CID 129439557) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine.

Molecular Properties

Compound NameN-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine
PubChem CID129439557
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine
SMILESCOc1ccc(/C=C/C=NNC2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C21H23N3O/c1-21(2)15-17-8-4-5-9-19(17)20(23-21)24-22-14-6-7-16-10-12-18(25-3)13-11-16/h4-14H,15H2,1-3H3,(H,23,24)/b7-6+,22-14?
InChIKeyMXOGUZOOEYUPHV-FOZBLGBGSA-N
XLogP4.07
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The IUPAC name of N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine (CID 129439557) is N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine.
What is the SMILES notation for N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The canonical SMILES for N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine is COc1ccc(/C=C/C=NNC2=NC(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine?
The InChIKey is MXOGUZOOEYUPHV-FOZBLGBGSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2)15-17-8-4-5-9-19(17)20(23-21)24-22-14-6-7-16-10-12-18(25-3)13-11-16/h4-14H,15H2,1-3H3,(H,23,24)/b7-6+,22-14?.
What are the key properties of N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine?
N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine has a molecular weight of 333.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3,3-dimethyl-4H-isoquinolin-1-amine is sourced from PubChem (CID 129439557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).