2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride

C13H23ClN2O2 — CID 70528249

IUPAC2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)NC1C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-15(7-12(16)17)14-13-10-3-8-2-9(5-10)6-11(13)4-8;/h8-11,13-14H,2-7H2,1H3,(H,16,17);1H
InChIKeyRTNAQTXSNQAPTM-UHFFFAOYSA-N
MW274.79 g/mol
LogP1.75
Rot. Bonds4

About 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride

2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride (PubChem CID 70528249) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride
PubChem CID70528249
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride
SMILESCN(CC(=O)O)NC1C2CC3CC(C2)CC1C3.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-15(7-12(16)17)14-13-10-3-8-2-9(5-10)6-11(13)4-8;/h8-11,13-14H,2-7H2,1H3,(H,16,17);1H
InChIKeyRTNAQTXSNQAPTM-UHFFFAOYSA-N
XLogP1.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride (CID 70528249) is 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride is CN(CC(=O)O)NC1C2CC3CC(C2)CC1C3.Cl.
What is the InChIKey of 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride?
The InChIKey is RTNAQTXSNQAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.ClH/c1-15(7-12(16)17)14-13-10-3-8-2-9(5-10)6-11(13)4-8;/h8-11,13-14H,2-7H2,1H3,(H,16,17);1H.
What are the key properties of 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride?
2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride has a molecular weight of 274.79 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 70528249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).