4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide

C16H23BrN2O2 — CID 63046064

IUPAC4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-19(2)16(20)4-3-9-21-15-8-5-12(10-14(15)17)11-18-13-6-7-13/h5,8,10,13,18H,3-4,6-7,9,11H2,1-2H3
InChIKeyUKUGWYJCXGOZHZ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.95
Rot. Bonds8

About 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide

4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide (PubChem CID 63046064) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
PubChem CID63046064
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-19(2)16(20)4-3-9-21-15-8-5-12(10-14(15)17)11-18-13-6-7-13/h5,8,10,13,18H,3-4,6-7,9,11H2,1-2H3
InChIKeyUKUGWYJCXGOZHZ-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
N-[[3-bromo-4-(4-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 83155824
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
4-[[2-[(cyclopropylamino)methyl]-6-methyl-3-pyridinyl]oxy]-N,N-dimethylbutanamide
CID 79158444
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63046063
4-(2-bromo-4-ethylphenoxy)-N,N-dicyclohexylbutanamide
CID 19201343
methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 107743136
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
4-(2-bromo-4-ethylphenoxy)-N-cyclohexylbutanamide
CID 19201332
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[[3-chloro-4-(3-ethoxypropoxy)phenyl]methyl]cyclopropanamine
CID 65176295

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide (CID 63046064) is 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide is CN(C)C(=O)CCCOc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The InChIKey is UKUGWYJCXGOZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-19(2)16(20)4-3-9-21-15-8-5-12(10-14(15)17)11-18-13-6-7-13/h5,8,10,13,18H,3-4,6-7,9,11H2,1-2H3.
What are the key properties of 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide has a molecular weight of 355.28 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 63046064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).