1,1-diaminoethyl acetate

C4H10N2O2 — CID 87732493

IUPAC1,1-diaminoethyl acetate
SMILESCC(=O)OC(C)(N)N
InChIInChI=1S/C4H10N2O2/c1-3(7)8-4(2,5)6/h5-6H2,1-2H3
InChIKeyJCZHKZSSZBHCDS-UHFFFAOYSA-N
MW118.14 g/mol
LogP-0.86
Rot. Bonds1

About 1,1-diaminoethyl acetate

1,1-diaminoethyl acetate (PubChem CID 87732493) has the molecular formula C4H10N2O2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 1,1-diaminoethyl acetate.

Molecular Properties

Compound Name1,1-diaminoethyl acetate
PubChem CID87732493
Molecular FormulaC4H10N2O2
Molecular Weight118.14 g/mol
Exact Mass118.07
IUPAC Name1,1-diaminoethyl acetate
SMILESCC(=O)OC(C)(N)N
InChIInChI=1S/C4H10N2O2/c1-3(7)8-4(2,5)6/h5-6H2,1-2H3
InChIKeyJCZHKZSSZBHCDS-UHFFFAOYSA-N
XLogP-0.86
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2,3-dimethylbutan-2-yl) acetate
CID 163657238
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
tert-butyl acetate
CID 159704758
lithium 2-methanidylpropan-2-yl acetate
CID 18448727
tert-butyl acetate;iron
CID 174907269
sodium tert-butyl acetate
CID 22391906
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
(1-amino-2-methylpropan-2-yl) acetate
CID 20827160
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
azane;tert-butyl acetate;guanidine
CID 174950483
(1-amino-2-methylpropan-2-yl) acetate;hydrochloride
CID 86587340
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974

Frequently Asked Questions

What is the IUPAC name of 1,1-diaminoethyl acetate?
The IUPAC name of 1,1-diaminoethyl acetate (CID 87732493) is 1,1-diaminoethyl acetate.
What is the SMILES notation for 1,1-diaminoethyl acetate?
The canonical SMILES for 1,1-diaminoethyl acetate is CC(=O)OC(C)(N)N.
What is the InChIKey of 1,1-diaminoethyl acetate?
The InChIKey is JCZHKZSSZBHCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2/c1-3(7)8-4(2,5)6/h5-6H2,1-2H3.
What are the key properties of 1,1-diaminoethyl acetate?
1,1-diaminoethyl acetate has a molecular weight of 118.14 g/mol, XLogP of -0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminoethyl acetate is sourced from PubChem (CID 87732493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).