1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid

C11H14BrNO2S — CID 115246460

IUPAC1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CCC1)c1cc(Br)cs1
InChIInChI=1S/C11H14BrNO2S/c1-13(9-5-8(12)6-16-9)7-11(10(14)15)3-2-4-11/h5-6H,2-4,7H2,1H3,(H,14,15)
InChIKeyBCHUANVHQSJNNS-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.20
Rot. Bonds4

About 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246460) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115246460
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CCC1)c1cc(Br)cs1
InChIInChI=1S/C11H14BrNO2S/c1-13(9-5-8(12)6-16-9)7-11(10(14)15)3-2-4-11/h5-6H,2-4,7H2,1H3,(H,14,15)
InChIKeyBCHUANVHQSJNNS-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
1-[[(5-chlorothiophen-2-yl)-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242816
4-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclohexane-1-carboxylic acid
CID 115221905
4-bromo-N-ethyl-N-methylthiophen-2-amine
CID 115259321
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863
N-(4-bromothiophen-2-yl)-1-cyano-N-methylcyclobutane-1-carboxamide
CID 115183276
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
CID 115241127
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
methyl 3-[(4-bromothiophen-2-yl)-methylamino]propanoate
CID 115232316

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid (CID 115246460) is 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid is CN(CC1(C(=O)O)CCC1)c1cc(Br)cs1.
What is the InChIKey of 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is BCHUANVHQSJNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-13(9-5-8(12)6-16-9)7-11(10(14)15)3-2-4-11/h5-6H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 304.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).