methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate

C15H22BrNO2 — CID 43732334

IUPACmethyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(C)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H22BrNO2/c1-5-10(2)14(15(18)19-4)17-11(3)12-6-8-13(16)9-7-12/h6-11,14,17H,5H2,1-4H3
InChIKeyIOSFQZAUVOFFSW-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate

methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate (PubChem CID 43732334) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
PubChem CID43732334
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namemethyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(C)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H22BrNO2/c1-5-10(2)14(15(18)19-4)17-11(3)12-6-8-13(16)9-7-12/h6-11,14,17H,5H2,1-4H3
InChIKeyIOSFQZAUVOFFSW-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099946
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 2-[1-(2-methoxyphenyl)ethylamino]-3-methylpentanoate
CID 43732354
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate (CID 43732334) is methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate is CCC(C)C(NC(C)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate?
The InChIKey is IOSFQZAUVOFFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-10(2)14(15(18)19-4)17-11(3)12-6-8-13(16)9-7-12/h6-11,14,17H,5H2,1-4H3.
What are the key properties of methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate?
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate has a molecular weight of 328.25 g/mol, XLogP of 3.69, 6 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]-3-methylpentanoate is sourced from PubChem (CID 43732334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).