2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid

C16H22BrNO3 — CID 61070396

IUPAC2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid
SMILESCOc1ccc(C(N)CC2(CC(=O)O)CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-21-11-4-5-12(13(17)8-11)14(18)9-16(10-15(19)20)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10,18H2,1H3,(H,19,20)
InChIKeyIENKCVRGTUSUCA-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.88
Rot. Bonds6

About 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid

2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid (PubChem CID 61070396) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid
PubChem CID61070396
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid
SMILESCOc1ccc(C(N)CC2(CC(=O)O)CCCC2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-21-11-4-5-12(13(17)8-11)14(18)9-16(10-15(19)20)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10,18H2,1H3,(H,19,20)
InChIKeyIENKCVRGTUSUCA-UHFFFAOYSA-N
XLogP3.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[2-amino-2-(2,5-dibromophenyl)ethyl]cyclopentyl]acetate
CID 61070207
1-(2-bromo-4-methoxyphenyl)ethane-1,2-diamine
CID 126973068
2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
1-(2-bromo-4-ethoxyphenyl)-2-(1-methoxycyclobutyl)ethanamine
CID 103556435
2-[1-[2-amino-2-(3-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 55006968
2-[1-[(2-bromo-5-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64671810
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
CID 102828927
(2-bromo-4-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177622
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-methoxybenzamide
CID 115357765
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
CID 122035412
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid (CID 61070396) is 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid is COc1ccc(C(N)CC2(CC(=O)O)CCCC2)c(Br)c1.
What is the InChIKey of 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid?
The InChIKey is IENKCVRGTUSUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-21-11-4-5-12(13(17)8-11)14(18)9-16(10-15(19)20)6-2-3-7-16/h4-5,8,14H,2-3,6-7,9-10,18H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid?
2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid has a molecular weight of 356.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-2-(2-bromo-4-methoxyphenyl)ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61070396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).