1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride

C6H14ClN3O2 — CID 87615318

IUPAC1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OC(N)(N)CN.Cl
InChIInChI=1S/C6H13N3O2.ClH/c1-4(2)5(10)11-6(8,9)3-7;/h1,3,7-9H2,2H3;1H
InChIKeyRWQPISVDDGZSKZ-UHFFFAOYSA-N
MW195.65 g/mol
LogP-0.94
Rot. Bonds3

About 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride

1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride (PubChem CID 87615318) has the molecular formula C6H14ClN3O2 and a molecular weight of 195.65 g/mol. Its IUPAC name is 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride.

Molecular Properties

Compound Name1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride
PubChem CID87615318
Molecular FormulaC6H14ClN3O2
Molecular Weight195.65 g/mol
Exact Mass195.08
IUPAC Name1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride
SMILESC=C(C)C(=O)OC(N)(N)CN.Cl
InChIInChI=1S/C6H13N3O2.ClH/c1-4(2)5(10)11-6(8,9)3-7;/h1,3,7-9H2,2H3;1H
InChIKeyRWQPISVDDGZSKZ-UHFFFAOYSA-N
XLogP-0.94
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-0.94
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

1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
3-amino-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)butanoic acid
CID 87528916
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
(2R)-2-ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 97052188
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
1,1,2-tribromoethyl 2-methylprop-2-enoate
CID 87486491
methyl-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-oxophosphanium
CID 59049083
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride?
The IUPAC name of 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride (CID 87615318) is 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride.
What is the SMILES notation for 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride?
The canonical SMILES for 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride is C=C(C)C(=O)OC(N)(N)CN.Cl.
What is the InChIKey of 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride?
The InChIKey is RWQPISVDDGZSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.ClH/c1-4(2)5(10)11-6(8,9)3-7;/h1,3,7-9H2,2H3;1H.
What are the key properties of 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride?
1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride is sourced from PubChem (CID 87615318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).