2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid

C16H23BrN2O3 — CID 122042399

IUPAC2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H23BrN2O3/c1-3-19(10-16(20)21)14-7-13(8-14)18-9-11-6-12(17)4-5-15(11)22-2/h4-6,13-14,18H,3,7-10H2,1-2H3,(H,20,21)
InChIKeySZUIJYANMZOZFO-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.48
Rot. Bonds8

About 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042399) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042399
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(Br)ccc2OC)C1
InChIInChI=1S/C16H23BrN2O3/c1-3-19(10-16(20)21)14-7-13(8-14)18-9-11-6-12(17)4-5-15(11)22-2/h4-6,13-14,18H,3,7-10H2,1-2H3,(H,20,21)
InChIKeySZUIJYANMZOZFO-UHFFFAOYSA-N
XLogP2.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(5-bromo-2-propoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042577
2-[ethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042318
2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559
2-[ethyl-[3-[(4-methoxy-3-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042229
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[cyclopropylmethyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041774
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
2-[[3-[[3-(3-bromophenyl)cyclobutyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042438
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042399) is 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cc(Br)ccc2OC)C1.
What is the InChIKey of 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is SZUIJYANMZOZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-3-19(10-16(20)21)14-7-13(8-14)18-9-11-6-12(17)4-5-15(11)22-2/h4-6,13-14,18H,3,7-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 371.28 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).