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

C16H15BrClNO2 — CID 43678838

IUPACmethyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(C)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO2/c1-10(12-5-3-4-6-14(12)17)19-15-8-7-11(18)9-13(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyGCUWPPXJBGCAJL-UHFFFAOYSA-N
MW368.66 g/mol
LogP5.06
Rot. Bonds4

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

methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate (PubChem CID 43678838) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate
PubChem CID43678838
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Namemethyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(C)c1ccccc1Br
InChIInChI=1S/C16H15BrClNO2/c1-10(12-5-3-4-6-14(12)17)19-15-8-7-11(18)9-13(15)16(20)21-2/h3-10,19H,1-2H3
InChIKeyGCUWPPXJBGCAJL-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-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
methyl 4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoate
CID 43680646
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
CID 78879480
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
2-bromo-N-[1-(2-bromophenyl)ethyl]aniline
CID 43103209
N-[1-(2-bromophenyl)ethyl]-2,4-difluoroaniline
CID 43195353
2-bromo-4-chloro-N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 81262643
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
methyl 3-[1-(2-chlorophenyl)ethylamino]-2-methylbenzoate
CID 43714429
2,4-dichloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 43103375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate (CID 43678838) is methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(C)c1ccccc1Br.
What is the InChIKey of methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate?
The InChIKey is GCUWPPXJBGCAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(12-5-3-4-6-14(12)17)19-15-8-7-11(18)9-13(15)16(20)21-2/h3-10,19H,1-2H3.
What are the key properties of methyl 2-[1-(2-bromophenyl)ethylamino]-5-chlorobenzoate?
methyl 2-[1-(2-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-(2-bromophenyl)ethylamino]-5-chlorobenzoate is sourced from PubChem (CID 43678838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).