(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride

C7H16ClN3O2 — CID 176653299

IUPAC(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(\N)CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C7H15N3O2.ClH/c1-7(2,3)10(6(11)12)4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,11,12);1H
InChIKeyQVQIGJVMYXUSAB-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.12
Rot. Bonds2

About (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride

(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride (PubChem CID 176653299) has the molecular formula C7H16ClN3O2 and a molecular weight of 209.68 g/mol. Its IUPAC name is (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride
PubChem CID176653299
Molecular FormulaC7H16ClN3O2
Molecular Weight209.68 g/mol
Exact Mass209.09
IUPAC Name(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(\N)CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C7H15N3O2.ClH/c1-7(2,3)10(6(11)12)4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,11,12);1H
InChIKeyQVQIGJVMYXUSAB-UHFFFAOYSA-N
XLogP1.12
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride?
The IUPAC name of (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride (CID 176653299) is (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride.
What is the SMILES notation for (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride?
The canonical SMILES for (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride is Cl.[H]/N=C(\N)CN(C(=O)O)C(C)(C)C.
What is the InChIKey of (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride?
The InChIKey is QVQIGJVMYXUSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2.ClH/c1-7(2,3)10(6(11)12)4-5(8)9;/h4H2,1-3H3,(H3,8,9)(H,11,12);1H.
What are the key properties of (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride?
(2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride has a molecular weight of 209.68 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-iminoethyl)-tert-butylcarbamic acid;hydrochloride is sourced from PubChem (CID 176653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).