3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide

C13H27N3 — CID 64740957

IUPAC3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)C1CCC(C)C(C)C1
InChIInChI=1S/C13H27N3/c1-9-5-6-12(7-10(9)2)16(4)11(3)8-13(14)15/h9-12H,5-8H2,1-4H3,(H3,14,15)
InChIKeyBLNBPHKZECERMK-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.46
Rot. Bonds4

About 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide

3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide (PubChem CID 64740957) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide
PubChem CID64740957
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)C1CCC(C)C(C)C1
InChIInChI=1S/C13H27N3/c1-9-5-6-12(7-10(9)2)16(4)11(3)8-13(14)15/h9-12H,5-8H2,1-4H3,(H3,14,15)
InChIKeyBLNBPHKZECERMK-UHFFFAOYSA-N
XLogP2.46
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide (CID 64740957) is 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)C1CCC(C)C(C)C1.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide?
The InChIKey is BLNBPHKZECERMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-9-5-6-12(7-10(9)2)16(4)11(3)8-13(14)15/h9-12H,5-8H2,1-4H3,(H3,14,15).
What are the key properties of 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide?
3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide has a molecular weight of 225.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)-methylamino]butanimidamide is sourced from PubChem (CID 64740957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).