N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide

C17H18BrNO — CID 107233854

IUPACN-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C17H18BrNO/c18-12-15-6-8-16(9-7-15)13-19-17(20)11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20)
InChIKeyVAPUQPNOWOCQHG-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.83
Rot. Bonds6

About N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide

N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide (PubChem CID 107233854) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
PubChem CID107233854
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCc1ccc(CBr)cc1
InChIInChI=1S/C17H18BrNO/c18-12-15-6-8-16(9-7-15)13-19-17(20)11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20)
InChIKeyVAPUQPNOWOCQHG-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
CID 159891871
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-benzyl-3-(2-hydroxyphenyl)propanamide
CID 3438013
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586
N-[(6-methyl-3-pyridinyl)methyl]-3-phenylpropanamide
CID 47038622
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-3-chloropropanamide
CID 10391
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide (CID 107233854) is N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide?
The InChIKey is VAPUQPNOWOCQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c18-12-15-6-8-16(9-7-15)13-19-17(20)11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide?
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide has a molecular weight of 332.24 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 107233854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).