2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C13H19BrN2O2S — CID 122042225

IUPAC2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(Br)s2)C1
InChIInChI=1S/C13H19BrN2O2S/c1-2-16(8-13(17)18)10-5-9(6-10)15-7-11-3-4-12(14)19-11/h3-4,9-10,15H,2,5-8H2,1H3,(H,17,18)
InChIKeySRNCUJAHMRWHKU-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.54
Rot. Bonds7

About 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042225) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042225
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(Br)s2)C1
InChIInChI=1S/C13H19BrN2O2S/c1-2-16(8-13(17)18)10-5-9(6-10)15-7-11-3-4-12(14)19-11/h3-4,9-10,15H,2,5-8H2,1H3,(H,17,18)
InChIKeySRNCUJAHMRWHKU-UHFFFAOYSA-N
XLogP2.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042240
2-[[3-[(5-bromo-1,3-thiazol-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042657
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122041998
2-[ethyl-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042374
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[[3-[(5-bromo-2-methoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042399
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[ethyl-[3-[(5-methoxycarbonylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042779

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042225) is 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ccc(Br)s2)C1.
What is the InChIKey of 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is SRNCUJAHMRWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-2-16(8-13(17)18)10-5-9(6-10)15-7-11-3-4-12(14)19-11/h3-4,9-10,15H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 347.28 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).