(3-amino-3-iminopropyl) 2,2-dimethylpropanoate

C8H16N2O2 — CID 159975596

IUPAC(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)CCOC(=O)C(C)(C)C
InChIInChI=1S/C8H16N2O2/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)
InChIKeyVPHDAILOFFSKTJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.90
Rot. Bonds3

About (3-amino-3-iminopropyl) 2,2-dimethylpropanoate

(3-amino-3-iminopropyl) 2,2-dimethylpropanoate (PubChem CID 159975596) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3-amino-3-iminopropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
PubChem CID159975596
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3-amino-3-iminopropyl) 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)CCOC(=O)C(C)(C)C
InChIInChI=1S/C8H16N2O2/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)
InChIKeyVPHDAILOFFSKTJ-UHFFFAOYSA-N
XLogP0.90
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxy]propanimidamide
CID 29002991
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
3-(2,2-dimethylpropoxy)propanimidamide
CID 159874178
2-(3-amino-3-iminopropoxy)acetic acid
CID 89185715
4,4-dimethyl-3-oxopentanimidamide
CID 71322397
(4-amino-4-iminobutyl) acetate
CID 118644708
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
(5-amino-5-iminopentyl) acetate
CID 54523282
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
acetic acid;4-methoxybutanimidamide
CID 162326172
butanediimidamide;dihydrochloride
CID 88614640
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-iminopropyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-amino-3-iminopropyl) 2,2-dimethylpropanoate (CID 159975596) is (3-amino-3-iminopropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-amino-3-iminopropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-amino-3-iminopropyl) 2,2-dimethylpropanoate is [H]/N=C(\N)CCOC(=O)C(C)(C)C.
What is the InChIKey of (3-amino-3-iminopropyl) 2,2-dimethylpropanoate?
The InChIKey is VPHDAILOFFSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-8(2,3)7(11)12-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10).
What are the key properties of (3-amino-3-iminopropyl) 2,2-dimethylpropanoate?
(3-amino-3-iminopropyl) 2,2-dimethylpropanoate has a molecular weight of 172.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-iminopropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 159975596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).