N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide

C13H16BrNO — CID 170489715

IUPACN-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(CBr)c1
InChIInChI=1S/C13H16BrNO/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8,10H2,1H3,(H,15,16)
InChIKeyXNNSBJFPRWWCKW-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.12
Rot. Bonds5

About N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide

N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170489715) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
PubChem CID170489715
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC NameN-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(CBr)c1
InChIInChI=1S/C13H16BrNO/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8,10H2,1H3,(H,15,16)
InChIKeyXNNSBJFPRWWCKW-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
N-[4-(3-cyanophenyl)but-3-enyl]acetamide
CID 170488372
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490056
N-[4-(4-ethylphenyl)but-3-enyl]acetamide
CID 170488200
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]acetamide
CID 169465046
1,5-bis[3-(bromomethyl)phenyl]penta-1,4-dien-3-one
CID 77385937
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[3-[3-(aminomethyl)phenyl]prop-2-enyl]acetamide
CID 169465154

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide (CID 170489715) is N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cccc(CBr)c1.
What is the InChIKey of N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is XNNSBJFPRWWCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8,10H2,1H3,(H,15,16).
What are the key properties of N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide?
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 282.18 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).