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

C14H20BrNO3S — CID 106498582

IUPAC4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(Cc1csc(Br)c1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H20BrNO3S/c1-16(7-10-6-12(15)20-8-10)9-14(19)4-2-11(3-5-14)13(17)18/h6,8,11,19H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyNIZGBTZOYQXDAM-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.95
Rot. Bonds5

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

4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498582) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498582
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(Cc1csc(Br)c1)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H20BrNO3S/c1-16(7-10-6-12(15)20-8-10)9-14(19)4-2-11(3-5-14)13(17)18/h6,8,11,19H,2-5,7,9H2,1H3,(H,17,18)
InChIKeyNIZGBTZOYQXDAM-UHFFFAOYSA-N
XLogP2.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498582) is 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CN(Cc1csc(Br)c1)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is NIZGBTZOYQXDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-16(7-10-6-12(15)20-8-10)9-14(19)4-2-11(3-5-14)13(17)18/h6,8,11,19H,2-5,7,9H2,1H3,(H,17,18).
What are the key properties of 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 362.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).