N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide

C16H18BrNOS — CID 107233721

IUPACN-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H18BrNOS/c17-11-13-6-8-14(9-7-13)12-18-16(19)5-1-3-15-4-2-10-20-15/h2,4,6-10H,1,3,5,11-12H2,(H,18,19)
InChIKeyDJYDXESPGMSCON-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.28
Rot. Bonds7

About N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide

N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide (PubChem CID 107233721) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
PubChem CID107233721
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
SMILESO=C(CCCc1cccs1)NCc1ccc(CBr)cc1
InChIInChI=1S/C16H18BrNOS/c17-11-13-6-8-14(9-7-13)12-18-16(19)5-1-3-15-4-2-10-20-15/h2,4,6-10H,1,3,5,11-12H2,(H,18,19)
InChIKeyDJYDXESPGMSCON-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
N-[(4-methylphenyl)methyl]-5-thiophen-2-ylpentanamide
CID 4290554
N-[[4-(phenylmethoxymethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 46465242
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 51332838
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 27889825
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 9474553
N-[(5-bromothiophen-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 32774203
N-[(3-cyanophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 47161616
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-[2-(4-aminophenyl)ethyl]-4-thiophen-2-ylbutanamide;hydrochloride
CID 119549554
N-[2-(bromomethyl)-2-ethylbutyl]-4-thiophen-2-ylbutanamide
CID 114164697

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide (CID 107233721) is N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide is O=C(CCCc1cccs1)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide?
The InChIKey is DJYDXESPGMSCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c17-11-13-6-8-14(9-7-13)12-18-16(19)5-1-3-15-4-2-10-20-15/h2,4,6-10H,1,3,5,11-12H2,(H,18,19).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide?
N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide has a molecular weight of 352.30 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 107233721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).