2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride

C7H16ClN3O2 — CID 87168008

IUPAC2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride
SMILESC=CCN(CC(=O)O)CC(N)N.Cl
InChIInChI=1S/C7H15N3O2.ClH/c1-2-3-10(4-6(8)9)5-7(11)12;/h2,6H,1,3-5,8-9H2,(H,11,12);1H
InChIKeyKXRVYGJAMQHNBH-UHFFFAOYSA-N
MW209.68 g/mol
LogP-0.78
Rot. Bonds6

About 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride

2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride (PubChem CID 87168008) has the molecular formula C7H16ClN3O2 and a molecular weight of 209.68 g/mol. Its IUPAC name is 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride
PubChem CID87168008
Molecular FormulaC7H16ClN3O2
Molecular Weight209.68 g/mol
Exact Mass209.09
IUPAC Name2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride
SMILESC=CCN(CC(=O)O)CC(N)N.Cl
InChIInChI=1S/C7H15N3O2.ClH/c1-2-3-10(4-6(8)9)5-7(11)12;/h2,6H,1,3-5,8-9H2,(H,11,12);1H
InChIKeyKXRVYGJAMQHNBH-UHFFFAOYSA-N
XLogP-0.78
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride?
The IUPAC name of 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride (CID 87168008) is 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride is C=CCN(CC(=O)O)CC(N)N.Cl.
What is the InChIKey of 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride?
The InChIKey is KXRVYGJAMQHNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2.ClH/c1-2-3-10(4-6(8)9)5-7(11)12;/h2,6H,1,3-5,8-9H2,(H,11,12);1H.
What are the key properties of 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride?
2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride has a molecular weight of 209.68 g/mol, XLogP of -0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-diaminoethyl(prop-2-enyl)amino]acetic acid;hydrochloride is sourced from PubChem (CID 87168008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).