2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid

C9H17NO2 — CID 25217867

IUPAC2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
SMILES[2H]C1([2H])CCC(CN)(CC(=O)O)CC1([2H])[2H]
InChIInChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/i1D2,2D2
InChIKeyUGJMXCAKCUNAIE-LNLMKGTHSA-N
MW175.26 g/mol
LogP1.37
Rot. Bonds3

About 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid

2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid (PubChem CID 25217867) has the molecular formula C9H17NO2 and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
PubChem CID25217867
Molecular FormulaC9H17NO2
Molecular Weight175.26 g/mol
Exact Mass175.15
IUPAC Name2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
SMILES[2H]C1([2H])CCC(CN)(CC(=O)O)CC1([2H])[2H]
InChIInChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/i1D2,2D2
InChIKeyUGJMXCAKCUNAIE-LNLMKGTHSA-N
XLogP1.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(Aminomethyl)cyclohexaneacetate
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2-(1-(Aminomethyl)-3-ethylcyclopentyl)acetic acid
CID 21879702
2-(1-(Aminomethyl)-3-butylcyclopentyl)acetic acid
CID 46227565
4-Amino-3-cyclohexylbutanoic acid
CID 3627275
2-[1-(Aminomethyl)-3-methylcyclopentyl]acetic acid
CID 9793968
2-[(1S,3R)-1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 9794482
2-((1S,3R)-1-(aminomethyl)-3-methylcyclopentyl)acetic acid
CID 9815345
2-((1R,3R)-1-(aminomethyl)-3-methylcyclopentyl)acetic acid
CID 9942502
1-(aminomethyl)spiro[2.5]octane-1-carboxylic Acid
CID 10103844

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid?
The IUPAC name of 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid (CID 25217867) is 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid is [2H]C1([2H])CCC(CN)(CC(=O)O)CC1([2H])[2H].
What is the InChIKey of 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid?
The InChIKey is UGJMXCAKCUNAIE-LNLMKGTHSA-N. The full InChI is InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/i1D2,2D2.
What are the key properties of 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid?
2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid has a molecular weight of 175.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid is sourced from PubChem (CID 25217867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).