methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate

C19H22BrNO2 — CID 91229008

IUPACmethyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate
SMILESCOC(=O)C(c1ccc(Br)cc1)N(CC(C)C)c1ccccc1
InChIInChI=1S/C19H22BrNO2/c1-14(2)13-21(17-7-5-4-6-8-17)18(19(22)23-3)15-9-11-16(20)12-10-15/h4-12,14,18H,13H2,1-3H3
InChIKeyJIVDGBVBQPNBQB-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.83
Rot. Bonds6

About methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate

methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate (PubChem CID 91229008) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate
PubChem CID91229008
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Namemethyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate
SMILESCOC(=O)C(c1ccc(Br)cc1)N(CC(C)C)c1ccccc1
InChIInChI=1S/C19H22BrNO2/c1-14(2)13-21(17-7-5-4-6-8-17)18(19(22)23-3)15-9-11-16(20)12-10-15/h4-12,14,18H,13H2,1-3H3
InChIKeyJIVDGBVBQPNBQB-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2352315
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
4-(4-bromophenyl)-3-(N-methylanilino)-2H-furan-5-one
CID 56642278
Methyl 2-phenyl-2-phenylaminoacetate
CID 11195840
methyl 2-(4-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169611
methyl 2-(2-fluorophenyl)-2-(N-methylanilino)pent-4-enoate
CID 146169616

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate (CID 91229008) is methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate is COC(=O)C(c1ccc(Br)cc1)N(CC(C)C)c1ccccc1.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate?
The InChIKey is JIVDGBVBQPNBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-14(2)13-21(17-7-5-4-6-8-17)18(19(22)23-3)15-9-11-16(20)12-10-15/h4-12,14,18H,13H2,1-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate?
methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate has a molecular weight of 376.29 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-[N-(2-methylpropyl)anilino]acetate is sourced from PubChem (CID 91229008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).