3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide

C15H23BrN2O — CID 113385133

IUPAC3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide
SMILESCCN(CC)Cc1ccc(CNC(=O)CCBr)cc1
InChIInChI=1S/C15H23BrN2O/c1-3-18(4-2)12-14-7-5-13(6-8-14)11-17-15(19)9-10-16/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyMSAQHEVVWKYSQU-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.93
Rot. Bonds8

About 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide

3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide (PubChem CID 113385133) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide
PubChem CID113385133
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide
SMILESCCN(CC)Cc1ccc(CNC(=O)CCBr)cc1
InChIInChI=1S/C15H23BrN2O/c1-3-18(4-2)12-14-7-5-13(6-8-14)11-17-15(19)9-10-16/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyMSAQHEVVWKYSQU-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.93
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

4-[[4-(diethylaminomethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 43580032
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 61259556
N-[3-[[4-(diethylaminomethyl)phenyl]methylamino]-3-oxopropyl]benzamide
CID 46655947
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(4-methoxyphenoxy)propanamide
CID 27332548
N-[2-[[4-(diethylaminomethyl)phenyl]methylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31610326
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990508
2-anilino-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 119835863
N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-(2-fluorophenoxy)acetamide
CID 8947910
2-(2-bromo-4-fluorophenoxy)-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 8948095
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4-ethylphenyl)propanamide
CID 55768894

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide (CID 113385133) is 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide is CCN(CC)Cc1ccc(CNC(=O)CCBr)cc1.
What is the InChIKey of 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide?
The InChIKey is MSAQHEVVWKYSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-3-18(4-2)12-14-7-5-13(6-8-14)11-17-15(19)9-10-16/h5-8H,3-4,9-12H2,1-2H3,(H,17,19).
What are the key properties of 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide?
3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide has a molecular weight of 327.27 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(diethylaminomethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 113385133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).