N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane

C17H26BrNO — CID 142020380

IUPACN-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
SMILESC=C/C=C\N(C(C)=O)c1ccc(CBr)cc1.CC.CC
InChIInChI=1S/C13H14BrNO.2C2H6/c1-3-4-9-15(11(2)16)13-7-5-12(10-14)6-8-13;2*1-2/h3-9H,1,10H2,2H3;2*1-2H3/b9-4-;;
InChIKeyQKLFKBQMTYYMFI-FPAIPBCFSA-N
MW340.31 g/mol
LogP5.69
Rot. Bonds4

About N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane

N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane (PubChem CID 142020380) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
PubChem CID142020380
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
SMILESC=C/C=C\N(C(C)=O)c1ccc(CBr)cc1.CC.CC
InChIInChI=1S/C13H14BrNO.2C2H6/c1-3-4-9-15(11(2)16)13-7-5-12(10-14)6-8-13;2*1-2/h3-9H,1,10H2,2H3;2*1-2H3/b9-4-;;
InChIKeyQKLFKBQMTYYMFI-FPAIPBCFSA-N
XLogP5.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-N-(3-oxoprop-1-enyl)acetamide
CID 131881565
1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea
CID 23199604
4-(bromomethyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 102850823
4-(bromomethyl)-N-ethenyl-N-[(Z)-ethylideneamino]aniline
CID 144999092
1-(bromomethyl)-4-dimethylphosphoryloxybenzene
CID 162183478
4-(bromomethyl)-N-prop-2-enyl-N-propylbenzamide
CID 102851967
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
CID 89387177
but-3-en-2-yl 4-(bromomethyl)benzoate
CID 67839392
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
N-[4-(bromomethyl)phenyl]-4-(dimethylamino)benzamide
CID 114310879
N-[4-(1,3-benzoxazol-2-yl)buta-1,3-dienyl]-N-phenylacetamide;iodoethane
CID 88836135
1,4-bis(bromomethyl)benzene;methyl formate
CID 174958128

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane?
The IUPAC name of N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane (CID 142020380) is N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane is C=C/C=C\N(C(C)=O)c1ccc(CBr)cc1.CC.CC.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane?
The InChIKey is QKLFKBQMTYYMFI-FPAIPBCFSA-N. The full InChI is InChI=1S/C13H14BrNO.2C2H6/c1-3-4-9-15(11(2)16)13-7-5-12(10-14)6-8-13;2*1-2/h3-9H,1,10H2,2H3;2*1-2H3/b9-4-;;.
What are the key properties of N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane?
N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane has a molecular weight of 340.31 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-N-[(1Z)-buta-1,3-dienyl]acetamide;ethane is sourced from PubChem (CID 142020380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).