sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate

C9H19NNaO3+ — CID 18668043

IUPACsodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
SMILESNCC1(CC(=O)O)CCCCC1.O.[Na+]
InChIInChI=1S/C9H17NO2.Na.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;/h1-7,10H2,(H,11,12);;1H2/q;+1;
InChIKeyQRRPNEKHWLHEHN-UHFFFAOYSA-N
MW212.24 g/mol
LogP-2.45
Rot. Bonds3

About sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate

sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate (PubChem CID 18668043) has the molecular formula C9H19NNaO3+ and a molecular weight of 212.24 g/mol. Its IUPAC name is sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate.

Molecular Properties

Compound Namesodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
PubChem CID18668043
Molecular FormulaC9H19NNaO3+
Molecular Weight212.24 g/mol
Exact Mass212.13
IUPAC Namesodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
SMILESNCC1(CC(=O)O)CCCCC1.O.[Na+]
InChIInChI=1S/C9H17NO2.Na.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;/h1-7,10H2,(H,11,12);;1H2/q;+1;
InChIKeyQRRPNEKHWLHEHN-UHFFFAOYSA-N
XLogP-2.45
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 5-2.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;tetrakis(2-[1-(aminomethyl)cyclohexyl]acetic acid);hydride;sulfuric acid;hydrate
CID 173180921
2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
CID 19361922
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-(aminomethyl)-3,3,4,4-tetradeuteriocyclohexyl]acetic acid
CID 25217867
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
CID 86759529
2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303
2-[1-(aminomethyl)cyclopentyl]-N-methylacetamide
CID 82503215
2-[1-[[2-[1-(aminomethyl)cyclobutyl]acetyl]amino]cyclopentyl]acetic acid
CID 81168920
4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]pentanoic acid
CID 112547674

Frequently Asked Questions

What is the IUPAC name of sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate?
The IUPAC name of sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate (CID 18668043) is sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate.
What is the SMILES notation for sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate?
The canonical SMILES for sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate is NCC1(CC(=O)O)CCCCC1.O.[Na+].
What is the InChIKey of sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate?
The InChIKey is QRRPNEKHWLHEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.Na.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;;/h1-7,10H2,(H,11,12);;1H2/q;+1;.
What are the key properties of sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate?
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate has a molecular weight of 212.24 g/mol, XLogP of -2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate is sourced from PubChem (CID 18668043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).