methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate

C12H16BrNO2 — CID 60705767

IUPACmethyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-9(12(15)16-3)14(2)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyZLNWWMPQJUUWOP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate

methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate (PubChem CID 60705767) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
PubChem CID60705767
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-9(12(15)16-3)14(2)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyZLNWWMPQJUUWOP-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
2-[(4-bromophenyl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 47145310
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901
4-[(4-bromophenyl)methyl-methylamino]pentanehydrazide
CID 63579697
(2R)-2-[(4-bromophenyl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 8009004
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403
methyl 3-[(4-fluorophenyl)methyl-methylamino]-2-methylbutanoate
CID 79406233
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
(2R)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(4-bromophenyl)methyl]-N-methylpropanamide
CID 94453902
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclopentylcarbamoyl)propanamide
CID 18094197
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate?
The IUPAC name of methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate (CID 60705767) is methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate is COC(=O)C(C)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate?
The InChIKey is ZLNWWMPQJUUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(12(15)16-3)14(2)8-10-4-6-11(13)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate?
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate has a molecular weight of 286.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 60705767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).