[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate

C10H19N3O2 — CID 173313757

IUPAC[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)C1(CN)CCCCC1
InChIInChI=1S/C10H19N3O2/c1-8(14)15-13-9(12)10(7-11)5-3-2-4-6-10/h2-7,11H2,1H3,(H2,12,13)
InChIKeyBAMHGZDUTAGQIB-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.73
Rot. Bonds3

About [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate

[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate (PubChem CID 173313757) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate
PubChem CID173313757
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)C1(CN)CCCCC1
InChIInChI=1S/C10H19N3O2/c1-8(14)15-13-9(12)10(7-11)5-3-2-4-6-10/h2-7,11H2,1H3,(H2,12,13)
InChIKeyBAMHGZDUTAGQIB-UHFFFAOYSA-N
XLogP0.73
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate?
The IUPAC name of [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate (CID 173313757) is [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate is CC(=O)ON=C(N)C1(CN)CCCCC1.
What is the InChIKey of [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate?
The InChIKey is BAMHGZDUTAGQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-8(14)15-13-9(12)10(7-11)5-3-2-4-6-10/h2-7,11H2,1H3,(H2,12,13).
What are the key properties of [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate?
[[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate has a molecular weight of 213.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[1-(aminomethyl)cyclohexyl]methylidene]amino] acetate is sourced from PubChem (CID 173313757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).