[2-(diaminomethylideneamino)-6-methylheptyl] acetate

C11H23N3O2 — CID 57119017

IUPAC[2-(diaminomethylideneamino)-6-methylheptyl] acetate
SMILESCC(=O)OCC(CCCC(C)C)N=C(N)N
InChIInChI=1S/C11H23N3O2/c1-8(2)5-4-6-10(14-11(12)13)7-16-9(3)15/h8,10H,4-7H2,1-3H3,(H4,12,13,14)
InChIKeyHUOXHPVOZHSXGA-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.02
Rot. Bonds7

About [2-(diaminomethylideneamino)-6-methylheptyl] acetate

[2-(diaminomethylideneamino)-6-methylheptyl] acetate (PubChem CID 57119017) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-6-methylheptyl] acetate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-6-methylheptyl] acetate
PubChem CID57119017
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name[2-(diaminomethylideneamino)-6-methylheptyl] acetate
SMILESCC(=O)OCC(CCCC(C)C)N=C(N)N
InChIInChI=1S/C11H23N3O2/c1-8(2)5-4-6-10(14-11(12)13)7-16-9(3)15/h8,10H,4-7H2,1-3H3,(H4,12,13,14)
InChIKeyHUOXHPVOZHSXGA-UHFFFAOYSA-N
XLogP1.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.02
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

2,5-dimethylhexyl acetate
CID 90020662
6-methylheptyl acetate
CID 175958030
2-methylpropyl acetate;hydrate
CID 86585368
dichloromethane;2-methylpropyl acetate
CID 174845885
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
CID 11821965
3-methylbutyl acetate;oxophosphanium
CID 159706016
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-acetyloxyethyl 6-methylheptanoate
CID 175452078
2-hydroxypropyl acetate;mercury
CID 174858394
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239

Frequently Asked Questions

What is the IUPAC name of [2-(diaminomethylideneamino)-6-methylheptyl] acetate?
The IUPAC name of [2-(diaminomethylideneamino)-6-methylheptyl] acetate (CID 57119017) is [2-(diaminomethylideneamino)-6-methylheptyl] acetate.
What is the SMILES notation for [2-(diaminomethylideneamino)-6-methylheptyl] acetate?
The canonical SMILES for [2-(diaminomethylideneamino)-6-methylheptyl] acetate is CC(=O)OCC(CCCC(C)C)N=C(N)N.
What is the InChIKey of [2-(diaminomethylideneamino)-6-methylheptyl] acetate?
The InChIKey is HUOXHPVOZHSXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8(2)5-4-6-10(14-11(12)13)7-16-9(3)15/h8,10H,4-7H2,1-3H3,(H4,12,13,14).
What are the key properties of [2-(diaminomethylideneamino)-6-methylheptyl] acetate?
[2-(diaminomethylideneamino)-6-methylheptyl] acetate has a molecular weight of 229.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-6-methylheptyl] acetate is sourced from PubChem (CID 57119017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).