4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C13H18BrNO2S — CID 79531721

IUPAC4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2csc(Br)c2)CC1
InChIInChI=1S/C13H18BrNO2S/c14-12-5-10(8-18-12)7-15-6-9-1-3-11(4-2-9)13(16)17/h5,8-9,11,15H,1-4,6-7H2,(H,16,17)
InChIKeyHQMRXNRMWLSBLB-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.49
Rot. Bonds5

About 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79531721) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79531721
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2csc(Br)c2)CC1
InChIInChI=1S/C13H18BrNO2S/c14-12-5-10(8-18-12)7-15-6-9-1-3-11(4-2-9)13(16)17/h5,8-9,11,15H,1-4,6-7H2,(H,16,17)
InChIKeyHQMRXNRMWLSBLB-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-hydroxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529930
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531580
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529638
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
N-[(5-bromothiophen-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119742244
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79531721) is 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2csc(Br)c2)CC1.
What is the InChIKey of 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HQMRXNRMWLSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-12-5-10(8-18-12)7-15-6-9-1-3-11(4-2-9)13(16)17/h5,8-9,11,15H,1-4,6-7H2,(H,16,17).
What are the key properties of 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.26 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).