methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate

C13H18BrNO2 — CID 116910322

IUPACmethyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
SMILESCOC(=O)CCC(c1ccccc1Br)N(C)C
InChIInChI=1S/C13H18BrNO2/c1-15(2)12(8-9-13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3
InChIKeyICIHQCNEHIZLQR-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate

methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate (PubChem CID 116910322) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
PubChem CID116910322
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
SMILESCOC(=O)CCC(c1ccccc1Br)N(C)C
InChIInChI=1S/C13H18BrNO2/c1-15(2)12(8-9-13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3
InChIKeyICIHQCNEHIZLQR-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-bromophenyl)pentanoate
CID 24975080
1-(2-bromophenyl)-1-N,1-N,4-trimethylpentane-1,4-diamine
CID 116905841
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
methyl 2-(2-bromo-N-methylanilino)acetate
CID 115232844
3-(2-bromophenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164892784
2-[1-(2-bromophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214650
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
methyl 5,5-diphenylpentanoate
CID 10923549
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
1-(2-bromophenyl)-N,N,3-trimethylbutane-1,4-diamine
CID 116905528

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate?
The IUPAC name of methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate (CID 116910322) is methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate.
What is the SMILES notation for methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate?
The canonical SMILES for methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate is COC(=O)CCC(c1ccccc1Br)N(C)C.
What is the InChIKey of methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate?
The InChIKey is ICIHQCNEHIZLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15(2)12(8-9-13(16)17-3)10-6-4-5-7-11(10)14/h4-7,12H,8-9H2,1-3H3.
What are the key properties of methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate?
methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate has a molecular weight of 300.20 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate is sourced from PubChem (CID 116910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).