3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal

C20H21N3O — CID 54396336

IUPAC3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCN(C)Cc1ccccc1C1c2ccccc2C=NN1C=CC=O
InChIInChI=1S/C20H21N3O/c1-22(2)15-17-9-4-6-11-19(17)20-18-10-5-3-8-16(18)14-21-23(20)12-7-13-24/h3-14,20H,15H2,1-2H3
InChIKeyVKFQDDUUZKYIKL-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.20
Rot. Bonds5

About 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal

3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal (PubChem CID 54396336) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal
PubChem CID54396336
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal
SMILESCN(C)Cc1ccccc1C1c2ccccc2C=NN1C=CC=O
InChIInChI=1S/C20H21N3O/c1-22(2)15-17-9-4-6-11-19(17)20-18-10-5-3-8-16(18)14-21-23(20)12-7-13-24/h3-14,20H,15H2,1-2H3
InChIKeyVKFQDDUUZKYIKL-UHFFFAOYSA-N
XLogP3.20
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal (CID 54396336) is 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal is CN(C)Cc1ccccc1C1c2ccccc2C=NN1C=CC=O.
What is the InChIKey of 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal?
The InChIKey is VKFQDDUUZKYIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-22(2)15-17-9-4-6-11-19(17)20-18-10-5-3-8-16(18)14-21-23(20)12-7-13-24/h3-14,20H,15H2,1-2H3.
What are the key properties of 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal?
3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal has a molecular weight of 319.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(dimethylamino)methyl]phenyl]-1H-phthalazin-2-yl]prop-2-enal is sourced from PubChem (CID 54396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).