3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid

C12H23NO2 — CID 64752076

IUPAC3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CC(C)CC(C)C1
InChIInChI=1S/C12H23NO2/c1-4-5-13-12(11(14)15)7-9(2)6-10(3)8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyBACAQEBRTWYWRV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds4

About 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid

3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 64752076) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID64752076
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CC(C)CC(C)C1
InChIInChI=1S/C12H23NO2/c1-4-5-13-12(11(14)15)7-9(2)6-10(3)8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyBACAQEBRTWYWRV-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64751111
1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752274
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79654570
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-(dipropylamino)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79650503
3,5-dimethyl-1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64752302
methyl 1-(2-azidoethylamino)-3,5-dimethylcyclohexane-1-carboxylate
CID 66189232
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
ethyl 1-(ethylamino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64750726
5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
CID 79946338
1-propan-2-yl-4-(propylamino)piperidine-4-carboxylic acid
CID 43754005

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid (CID 64752076) is 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CC(C)CC(C)C1.
What is the InChIKey of 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is BACAQEBRTWYWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-13-12(11(14)15)7-9(2)6-10(3)8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid?
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64752076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).