(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine

C18H25N5O2 — CID 164908600

IUPAC(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
SMILESNc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO2.C5H8N4/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10;6-3-1-2-4(7)9-5(3)8/h4-5,8-10H,1-3,6-7,14H2;1-2H,6H2,(H4,7,8,9)
InChIKeySKMBUKVMOHSGEI-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.58
Rot. Bonds2

About (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine

(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine (PubChem CID 164908600) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine.

Molecular Properties

Compound Name(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
PubChem CID164908600
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine
SMILESNc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO2.C5H8N4/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10;6-3-1-2-4(7)9-5(3)8/h4-5,8-10H,1-3,6-7,14H2;1-2H,6H2,(H4,7,8,9)
InChIKeySKMBUKVMOHSGEI-UHFFFAOYSA-N
XLogP2.58
TPSA143.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine?
The IUPAC name of (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine (CID 164908600) is (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine.
What is the SMILES notation for (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine?
The canonical SMILES for (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine is Nc1ccc(N)c(N)n1.Nc1ccccc1OC(=O)C1CCCCC1.
What is the InChIKey of (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine?
The InChIKey is SKMBUKVMOHSGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C5H8N4/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10;6-3-1-2-4(7)9-5(3)8/h4-5,8-10H,1-3,6-7,14H2;1-2H,6H2,(H4,7,8,9).
What are the key properties of (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine?
(2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine has a molecular weight of 343.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) cyclohexanecarboxylate;pyridine-2,3,6-triamine is sourced from PubChem (CID 164908600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).