3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide

C16H17BrN2O2 — CID 61090989

IUPAC3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(Br)cc2)cc1N
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15-8-5-12(9-14(15)18)16(20)19-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyPITRVXFRXRVRSA-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.36
Rot. Bonds5

About 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide

3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide (PubChem CID 61090989) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide
PubChem CID61090989
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCc2ccc(Br)cc2)cc1N
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15-8-5-12(9-14(15)18)16(20)19-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyPITRVXFRXRVRSA-UHFFFAOYSA-N
XLogP3.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(4-chlorophenyl)methyl]-4-ethoxybenzamide
CID 61095701
4-amino-N-[(4-bromophenyl)methyl]-3-methoxybenzamide
CID 104782310
3-amino-4-ethoxy-N-(2-hydroxyethyl)benzamide
CID 61093968
3-amino-N-(2,5-dibromophenyl)-4-ethoxybenzamide
CID 61466319
3-amino-N-(4-bromo-2-methylphenyl)-4-ethoxybenzamide
CID 61091755
3-amino-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 82070377
3-amino-N-(4-bromo-2-fluorophenyl)-4-ethoxybenzamide
CID 61090839
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
4-[(4-bromophenyl)methoxy]-N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-methoxybenzamide
CID 112832760
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
3-amino-4-ethoxy-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65103916

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide?
The IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide (CID 61090989) is 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide?
The canonical SMILES for 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCc2ccc(Br)cc2)cc1N.
What is the InChIKey of 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide?
The InChIKey is PITRVXFRXRVRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-15-8-5-12(9-14(15)18)16(20)19-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide?
3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide has a molecular weight of 349.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide is sourced from PubChem (CID 61090989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).