methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate

C12H17BrN2O2 — CID 103260461

IUPACmethyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
SMILESCOC(=O)C(Br)CNc1cccc(N(C)C)c1
InChIInChI=1S/C12H17BrN2O2/c1-15(2)10-6-4-5-9(7-10)14-8-11(13)12(16)17-3/h4-7,11,14H,8H2,1-3H3
InChIKeyULLPSZAMRFCZKW-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate

methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate (PubChem CID 103260461) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
PubChem CID103260461
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Namemethyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate
SMILESCOC(=O)C(Br)CNc1cccc(N(C)C)c1
InChIInChI=1S/C12H17BrN2O2/c1-15(2)10-6-4-5-9(7-10)14-8-11(13)12(16)17-3/h4-7,11,14H,8H2,1-3H3
InChIKeyULLPSZAMRFCZKW-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[3-(methoxymethyl)anilino]propanoate
CID 103245977
2-amino-3-[3-(dimethylamino)anilino]propanoic acid
CID 103260466
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
methyl 2-bromo-3-(3,4-difluoroanilino)propanoate
CID 103234037
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
3-N,3-N-dimethyl-1-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,3-diamine
CID 114281857
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
methyl 2-bromo-3-(3-cyano-4-fluoroanilino)propanoate
CID 103247896
2-[3-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 78914085
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
N-tert-butyl-2-[3-(dimethylamino)anilino]acetamide
CID 78914160
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate (CID 103260461) is methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate is COC(=O)C(Br)CNc1cccc(N(C)C)c1.
What is the InChIKey of methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate?
The InChIKey is ULLPSZAMRFCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-15(2)10-6-4-5-9(7-10)14-8-11(13)12(16)17-3/h4-7,11,14H,8H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate?
methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate has a molecular weight of 301.18 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(dimethylamino)anilino]propanoate is sourced from PubChem (CID 103260461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).