azane;1,1-diaminoethyl prop-2-enoate;hydrochloride

C5H14ClN3O2 — CID 175516983

IUPACazane;1,1-diaminoethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC(C)(N)N.Cl.N
InChIInChI=1S/C5H10N2O2.ClH.H3N/c1-3-4(8)9-5(2,6)7;;/h3H,1,6-7H2,2H3;1H;1H3
InChIKeyLLBGRSQZMLXLBK-UHFFFAOYSA-N
MW183.64 g/mol
LogP-0.11
Rot. Bonds2

About azane;1,1-diaminoethyl prop-2-enoate;hydrochloride

azane;1,1-diaminoethyl prop-2-enoate;hydrochloride (PubChem CID 175516983) has the molecular formula C5H14ClN3O2 and a molecular weight of 183.64 g/mol. Its IUPAC name is azane;1,1-diaminoethyl prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameazane;1,1-diaminoethyl prop-2-enoate;hydrochloride
PubChem CID175516983
Molecular FormulaC5H14ClN3O2
Molecular Weight183.64 g/mol
Exact Mass183.08
IUPAC Nameazane;1,1-diaminoethyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OC(C)(N)N.Cl.N
InChIInChI=1S/C5H10N2O2.ClH.H3N/c1-3-4(8)9-5(2,6)7;;/h3H,1,6-7H2,2H3;1H;1H3
InChIKeyLLBGRSQZMLXLBK-UHFFFAOYSA-N
XLogP-0.11
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
bis(2-prop-2-enoyloxypropan-2-yl) (Z)-but-2-enedioate
CID 88763675
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602

Frequently Asked Questions

What is the IUPAC name of azane;1,1-diaminoethyl prop-2-enoate;hydrochloride?
The IUPAC name of azane;1,1-diaminoethyl prop-2-enoate;hydrochloride (CID 175516983) is azane;1,1-diaminoethyl prop-2-enoate;hydrochloride.
What is the SMILES notation for azane;1,1-diaminoethyl prop-2-enoate;hydrochloride?
The canonical SMILES for azane;1,1-diaminoethyl prop-2-enoate;hydrochloride is C=CC(=O)OC(C)(N)N.Cl.N.
What is the InChIKey of azane;1,1-diaminoethyl prop-2-enoate;hydrochloride?
The InChIKey is LLBGRSQZMLXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2.ClH.H3N/c1-3-4(8)9-5(2,6)7;;/h3H,1,6-7H2,2H3;1H;1H3.
What are the key properties of azane;1,1-diaminoethyl prop-2-enoate;hydrochloride?
azane;1,1-diaminoethyl prop-2-enoate;hydrochloride has a molecular weight of 183.64 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1-diaminoethyl prop-2-enoate;hydrochloride is sourced from PubChem (CID 175516983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).