1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone

C14H13BrN2O — CID 94316942

IUPAC1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone
SMILESO=C(CNCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O/c15-13-3-1-12(2-4-13)14(18)10-17-9-11-5-7-16-8-6-11/h1-8,17H,9-10H2
InChIKeyBRYAIOPNOYOEKE-UHFFFAOYSA-N
MW305.18 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone

1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone (PubChem CID 94316942) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone
PubChem CID94316942
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone
SMILESO=C(CNCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O/c15-13-3-1-12(2-4-13)14(18)10-17-9-11-5-7-16-8-6-11/h1-8,17H,9-10H2
InChIKeyBRYAIOPNOYOEKE-UHFFFAOYSA-N
XLogP2.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 834417
1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
CID 82101426
1-(4-aminophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82258214
1-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)ethanone
CID 82101488
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
4-[[[2-(4-chlorophenyl)-2-oxoethyl]amino]methyl]benzoic acid
CID 82104497
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
(Z)-3-methyl-4-(pyridin-4-ylmethylamino)but-2-enoic acid
CID 103236238
2-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)ethanone
CID 82101505
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone (CID 94316942) is 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone is O=C(CNCc1ccncc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone?
The InChIKey is BRYAIOPNOYOEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-13-3-1-12(2-4-13)14(18)10-17-9-11-5-7-16-8-6-11/h1-8,17H,9-10H2.
What are the key properties of 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone?
1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone has a molecular weight of 305.18 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone is sourced from PubChem (CID 94316942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).