2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride

C11H22ClNO2 — CID 45260319

IUPAC2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride
SMILESC[C@@H]1C[C@H](C)CC(CN)(CC(=O)O)C1.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-8-3-9(2)5-11(4-8,7-12)6-10(13)14;/h8-9H,3-7,12H2,1-2H3,(H,13,14);1H/t8-,9+,11?;
InChIKeyFPRFWSIHZNSVIS-WJXUPBHSSA-N
MW235.75 g/mol
LogP2.28
Rot. Bonds3

About 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride

2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride (PubChem CID 45260319) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride
PubChem CID45260319
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Name2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride
SMILESC[C@@H]1C[C@H](C)CC(CN)(CC(=O)O)C1.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-8-3-9(2)5-11(4-8,7-12)6-10(13)14;/h8-9H,3-7,12H2,1-2H3,(H,13,14);1H/t8-,9+,11?;
InChIKeyFPRFWSIHZNSVIS-WJXUPBHSSA-N
XLogP2.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride (CID 45260319) is 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride is C[C@@H]1C[C@H](C)CC(CN)(CC(=O)O)C1.Cl.
What is the InChIKey of 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride?
The InChIKey is FPRFWSIHZNSVIS-WJXUPBHSSA-N. The full InChI is InChI=1S/C11H21NO2.ClH/c1-8-3-9(2)5-11(4-8,7-12)6-10(13)14;/h8-9H,3-7,12H2,1-2H3,(H,13,14);1H/t8-,9+,11?;.
What are the key properties of 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride?
2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride has a molecular weight of 235.75 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethylcyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 45260319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).