N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide

C14H13BrN2O — CID 113274720

IUPACN-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)c1cccnc1
InChIInChI=1S/C14H13BrN2O/c15-9-13(11-5-2-1-3-6-11)17-14(18)12-7-4-8-16-10-12/h1-8,10,13H,9H2,(H,17,18)
InChIKeyAEQUSVYHROHJGT-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.95
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide

N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide (PubChem CID 113274720) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
PubChem CID113274720
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC NameN-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
SMILESO=C(NC(CBr)c1ccccc1)c1cccnc1
InChIInChI=1S/C14H13BrN2O/c15-9-13(11-5-2-1-3-6-11)17-14(18)12-7-4-8-16-10-12/h1-8,10,13H,9H2,(H,17,18)
InChIKeyAEQUSVYHROHJGT-UHFFFAOYSA-N
XLogP2.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.95
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-(2-bromo-1-phenylethyl)-5-methylpyridine-3-carboxamide
CID 113274774
N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 94198526
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
N-[(4-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 51151137
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]pyridine-3-carboxamide
CID 146220042
N-[(S)-(2-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 100628969
N-(2-bromo-1-phenylethyl)-5-chloropyridine-2-carboxamide
CID 113274731
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
3-benzamido-3-phenylpropanoic acid
CID 2834576

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide (CID 113274720) is N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide is O=C(NC(CBr)c1ccccc1)c1cccnc1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide?
The InChIKey is AEQUSVYHROHJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-9-13(11-5-2-1-3-6-11)17-14(18)12-7-4-8-16-10-12/h1-8,10,13H,9H2,(H,17,18).
What are the key properties of N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide?
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide has a molecular weight of 305.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 113274720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).