3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide

C14H21BrN2O2 — CID 112684722

IUPAC3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CNCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-14(18)6-7-16-9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeySOIJIEOXWUKKOY-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.46
Rot. Bonds7

About 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide

3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 112684722) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID112684722
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(CNCCC(=O)NC(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-14(18)6-7-16-9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeySOIJIEOXWUKKOY-UHFFFAOYSA-N
XLogP2.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylamino]-N-cyclopropylpropanamide
CID 78977857
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581412
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581391
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-[2-methoxy-5-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 43278803

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide (CID 112684722) is 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide is COc1ccc(CNCCC(=O)NC(C)C)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is SOIJIEOXWUKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)17-14(18)6-7-16-9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 329.24 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 112684722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).