methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate

C16H15BrClNO2 — CID 43678801

IUPACmethyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(11-3-5-12(17)6-4-11)19-15-8-7-13(18)9-14(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyACNUFNOQMCDRBB-UHFFFAOYSA-N
MW368.66 g/mol
LogP5.06
Rot. Bonds4

About methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate

methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate (PubChem CID 43678801) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
PubChem CID43678801
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Namemethyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(11-3-5-12(17)6-4-11)19-15-8-7-13(18)9-14(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyACNUFNOQMCDRBB-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678838
2-[1-(4-bromophenyl)ethylamino]-4-chlorobenzoic acid
CID 63513944
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 2-[1-(4-bromophenyl)ethylamino]pyridine-3-carboxylate
CID 60722191
methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate (CID 43678801) is methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate?
The InChIKey is ACNUFNOQMCDRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(11-3-5-12(17)6-4-11)19-15-8-7-13(18)9-14(15)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate?
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate has a molecular weight of 368.66 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate is sourced from PubChem (CID 43678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).