1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one

C21H25NO — CID 54292317

IUPAC1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C=CC(=O)c1ccc(CCCN(C)C)cc1
InChIInChI=1S/C21H25NO/c1-17-7-4-5-9-19(17)14-15-21(23)20-12-10-18(11-13-20)8-6-16-22(2)3/h4-5,7,9-15H,6,8,16H2,1-3H3
InChIKeyRYJITGCQHHQRIK-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one

1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 54292317) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID54292317
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1C=CC(=O)c1ccc(CCCN(C)C)cc1
InChIInChI=1S/C21H25NO/c1-17-7-4-5-9-19(17)14-15-21(23)20-12-10-18(11-13-20)8-6-16-22(2)3/h4-5,7,9-15H,6,8,16H2,1-3H3
InChIKeyRYJITGCQHHQRIK-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-3-(3,5-dichlorophenyl)-1-[4-[3-(dimethylamino)propyl]phenyl]prop-2-en-1-one
CID 19883685
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557241
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 25466152
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
N,N-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]propan-1-amine
CID 170865314

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one (CID 54292317) is 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1C=CC(=O)c1ccc(CCCN(C)C)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is RYJITGCQHHQRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-17-7-4-5-9-19(17)14-15-21(23)20-12-10-18(11-13-20)8-6-16-22(2)3/h4-5,7,9-15H,6,8,16H2,1-3H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 307.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54292317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).