3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide

C17H20BrNO — CID 68983798

IUPAC3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=CC1=C(Br)c2ccccc2CC1
InChIInChI=1S/C17H20BrNO/c1-3-19(4-2)16(20)12-11-14-10-9-13-7-5-6-8-15(13)17(14)18/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyYZHAFKFHAQMBEU-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.16
Rot. Bonds4

About 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide

3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide (PubChem CID 68983798) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide
PubChem CID68983798
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)C=CC1=C(Br)c2ccccc2CC1
InChIInChI=1S/C17H20BrNO/c1-3-19(4-2)16(20)12-11-14-10-9-13-7-5-6-8-15(13)17(14)18/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyYZHAFKFHAQMBEU-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide?
The IUPAC name of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide (CID 68983798) is 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide?
The canonical SMILES for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide is CCN(CC)C(=O)C=CC1=C(Br)c2ccccc2CC1.
What is the InChIKey of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide?
The InChIKey is YZHAFKFHAQMBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-19(4-2)16(20)12-11-14-10-9-13-7-5-6-8-15(13)17(14)18/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide?
3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide has a molecular weight of 334.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 68983798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).