methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate

C16H24BrNO2S — CID 102828927

IUPACmethyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2cc(Br)c(C)s2)CCCCC1
InChIInChI=1S/C16H24BrNO2S/c1-11-12(17)8-14(21-11)13(18)9-16(10-15(19)20-2)6-4-3-5-7-16/h8,13H,3-7,9-10,18H2,1-2H3
InChIKeyXJWAHGVPCFBPNM-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.72
Rot. Bonds5

About methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate

methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate (PubChem CID 102828927) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
PubChem CID102828927
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Namemethyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2cc(Br)c(C)s2)CCCCC1
InChIInChI=1S/C16H24BrNO2S/c1-11-12(17)8-14(21-11)13(18)9-16(10-15(19)20-2)6-4-3-5-7-16/h8,13H,3-7,9-10,18H2,1-2H3
InChIKeyXJWAHGVPCFBPNM-UHFFFAOYSA-N
XLogP4.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828933
methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
CID 80532193
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828964
methyl 2-[1-[2-amino-2-(2,5-dibromophenyl)ethyl]cyclopentyl]acetate
CID 61070207
2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 102828999
methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 102828928
methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
CID 60860658
methyl 2-[1-[2-amino-2-(2,4-difluorophenyl)ethyl]cyclopentyl]acetate
CID 61070965
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 102827024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate (CID 102828927) is methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate is COC(=O)CC1(CC(N)c2cc(Br)c(C)s2)CCCCC1.
What is the InChIKey of methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate?
The InChIKey is XJWAHGVPCFBPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-11-12(17)8-14(21-11)13(18)9-16(10-15(19)20-2)6-4-3-5-7-16/h8,13H,3-7,9-10,18H2,1-2H3.
What are the key properties of methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate?
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate has a molecular weight of 374.34 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate is sourced from PubChem (CID 102828927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).