methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate

C22H28Br2N2O4 — CID 161358778

IUPACmethyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
SMILESCOC(=O)C(CBr)CBr.COC(=O)C(CNc1ccccc1)CNc1ccccc1
InChIInChI=1S/C17H20N2O2.C5H8Br2O2/c1-21-17(20)14(12-18-15-8-4-2-5-9-15)13-19-16-10-6-3-7-11-16;1-9-5(8)4(2-6)3-7/h2-11,14,18-19H,12-13H2,1H3;4H,2-3H2,1H3
InChIKeyVOWWNNIATQHUGV-UHFFFAOYSA-N
MW544.28 g/mol
LogP4.57
Rot. Bonds10

About methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate

methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate (PubChem CID 161358778) has the molecular formula C22H28Br2N2O4 and a molecular weight of 544.28 g/mol. Its IUPAC name is methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

Compound Namemethyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
PubChem CID161358778
Molecular FormulaC22H28Br2N2O4
Molecular Weight544.28 g/mol
Exact Mass542.04
IUPAC Namemethyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate
SMILESCOC(=O)C(CBr)CBr.COC(=O)C(CNc1ccccc1)CNc1ccccc1
InChIInChI=1S/C17H20N2O2.C5H8Br2O2/c1-21-17(20)14(12-18-15-8-4-2-5-9-15)13-19-16-10-6-3-7-11-16;1-9-5(8)4(2-6)3-7/h2-11,14,18-19H,12-13H2,1H3;4H,2-3H2,1H3
InChIKeyVOWWNNIATQHUGV-UHFFFAOYSA-N
XLogP4.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.28
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(anilinomethyl)-3-(2-chloroethylsulfonyl)propanoate
CID 19434730
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
4-(anilinomethyl)heptan-3-one
CID 101071391
benzyl 5-amino-4-(anilinomethyl)-5-oxopentanoate
CID 163677412
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl 4-bromo-2-(bromomethyl)butanoate
CID 19010950
N-(2-bromopropyl)aniline
CID 13183607
1-amino-2-anilinoethanol
CID 54286676
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate?
The IUPAC name of methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate (CID 161358778) is methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate.
What is the SMILES notation for methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate?
The canonical SMILES for methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate is COC(=O)C(CBr)CBr.COC(=O)C(CNc1ccccc1)CNc1ccccc1.
What is the InChIKey of methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate?
The InChIKey is VOWWNNIATQHUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C5H8Br2O2/c1-21-17(20)14(12-18-15-8-4-2-5-9-15)13-19-16-10-6-3-7-11-16;1-9-5(8)4(2-6)3-7/h2-11,14,18-19H,12-13H2,1H3;4H,2-3H2,1H3.
What are the key properties of methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate?
methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 544.28 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2-(anilinomethyl)propanoate;methyl 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 161358778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).