3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid

C14H21NO2S — CID 64752302

IUPAC3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(NCc2cccs2)(C(=O)O)C1
InChIInChI=1S/C14H21NO2S/c1-10-6-11(2)8-14(7-10,13(16)17)15-9-12-4-3-5-18-12/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyNZXZCQCCXKKYOO-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.12
Rot. Bonds4

About 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid

3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 64752302) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID64752302
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(NCc2cccs2)(C(=O)O)C1
InChIInChI=1S/C14H21NO2S/c1-10-6-11(2)8-14(7-10,13(16)17)15-9-12-4-3-5-18-12/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17)
InChIKeyNZXZCQCCXKKYOO-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 103563331
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 65085265
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
4-(thiophen-2-ylmethylamino)thiane-4-carboxylic acid
CID 61319221
3,3,5-trimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891663
4-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 54891183
methyl 3-methyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54894920
8-(thiophen-2-ylmethylamino)spiro[4.5]decane-8-carboxylic acid
CID 114818394
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
CID 63166251
4-methyl-1-(thiophen-2-ylmethylamino)cycloheptane-1-carboxamide
CID 65085259
3-ethoxy-1-(thiophen-2-ylmethylamino)cyclobutane-1-carboxamide
CID 106822477
2,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxamide
CID 64755354

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid (CID 64752302) is 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid is CC1CC(C)CC(NCc2cccs2)(C(=O)O)C1.
What is the InChIKey of 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NZXZCQCCXKKYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-6-11(2)8-14(7-10,13(16)17)15-9-12-4-3-5-18-12/h3-5,10-11,15H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid?
3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64752302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).