2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide

C16H25BrN2O — CID 43701125

IUPAC2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide
SMILESCCN(CC)Cc1ccccc1NC(=O)C(Br)C(C)C
InChIInChI=1S/C16H25BrN2O/c1-5-19(6-2)11-13-9-7-8-10-14(13)18-16(20)15(17)12(3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20)
InChIKeyQLRIADYIIYPGEZ-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.89
Rot. Bonds7

About 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide

2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide (PubChem CID 43701125) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide
PubChem CID43701125
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide
SMILESCCN(CC)Cc1ccccc1NC(=O)C(Br)C(C)C
InChIInChI=1S/C16H25BrN2O/c1-5-19(6-2)11-13-9-7-8-10-14(13)18-16(20)15(17)12(3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20)
InChIKeyQLRIADYIIYPGEZ-UHFFFAOYSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.89
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-(diethylaminomethyl)phenyl]-2-methoxypropanamide
CID 112685894
3-[2-(diethylaminomethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898009
2-amino-N-[2-(diethylaminomethyl)phenyl]-3-methylpentanamide
CID 43712488
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
ethyl N-[2-(diethylaminomethyl)phenyl]carbamate
CID 61215408
2-bromo-3-methyl-N-naphthalen-1-ylbutanamide
CID 4074049
N-[2-(diethylaminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 67513883
N-[2-(diethylaminomethyl)phenyl]-2-methoxyacetamide
CID 60794575
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
2-(diethylaminomethyl)-N-(2-methylpropyl)aniline
CID 43729309
N-[2-(bromomethyl)phenyl]-2-methylpentanamide
CID 114309617
2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
CID 14234670

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide (CID 43701125) is 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide is CCN(CC)Cc1ccccc1NC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide?
The InChIKey is QLRIADYIIYPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-5-19(6-2)11-13-9-7-8-10-14(13)18-16(20)15(17)12(3)4/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,20).
What are the key properties of 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide?
2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide has a molecular weight of 341.29 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 43701125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).