N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide

C18H18BrNO — CID 168864443

IUPACN-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)Cc1cc(C)ccc1Br
InChIInChI=1S/C18H18BrNO/c1-3-18(21)20(12-15-7-5-4-6-8-15)13-16-11-14(2)9-10-17(16)19/h3-11H,1,12-13H2,2H3
InChIKeyYXSGIOSVONOREI-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.47
Rot. Bonds5

About N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide

N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide (PubChem CID 168864443) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide
PubChem CID168864443
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC NameN-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)Cc1cc(C)ccc1Br
InChIInChI=1S/C18H18BrNO/c1-3-18(21)20(12-15-7-5-4-6-8-15)13-16-11-14(2)9-10-17(16)19/h3-11H,1,12-13H2,2H3
InChIKeyYXSGIOSVONOREI-UHFFFAOYSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.47
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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Related Compounds

N-Benzyl-2-bromo-N-methylbenzamide
CID 614171
1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
3-(4-bromophenyl)-N-(1-phenylethyl)acrylamide
CID 5736998
(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330396
(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330397
(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330403
(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330406
(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330416
(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330417
(E)-3-(4-bromophenyl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330418
3-(4-bromophenyl)-N-[1-(4-ethylphenyl)ethyl]acrylamide
CID 6021102
n-Benzyl-4-bromo-n-methylbenzamide
CID 751372

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide (CID 168864443) is N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1)Cc1cc(C)ccc1Br.
What is the InChIKey of N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide?
The InChIKey is YXSGIOSVONOREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-3-18(21)20(12-15-7-5-4-6-8-15)13-16-11-14(2)9-10-17(16)19/h3-11H,1,12-13H2,2H3.
What are the key properties of N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide?
N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide has a molecular weight of 344.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-bromo-5-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 168864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).