[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate

C14H26N2O2 — CID 79337051

IUPAC[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate
SMILESNCC1CCCCC1OC(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O2/c15-11-12-7-3-4-8-13(12)18-14(17)16-9-5-1-2-6-10-16/h12-13H,1-11,15H2
InChIKeyZMSQDWRLDQNRTA-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.52
Rot. Bonds2

About [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate

[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate (PubChem CID 79337051) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate.

Molecular Properties

Compound Name[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate
PubChem CID79337051
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate
SMILESNCC1CCCCC1OC(=O)N1CCCCCC1
InChIInChI=1S/C14H26N2O2/c15-11-12-7-3-4-8-13(12)18-14(17)16-9-5-1-2-6-10-16/h12-13H,1-11,15H2
InChIKeyZMSQDWRLDQNRTA-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate?
The IUPAC name of [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate (CID 79337051) is [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate.
What is the SMILES notation for [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate?
The canonical SMILES for [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate is NCC1CCCCC1OC(=O)N1CCCCCC1.
What is the InChIKey of [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate?
The InChIKey is ZMSQDWRLDQNRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c15-11-12-7-3-4-8-13(12)18-14(17)16-9-5-1-2-6-10-16/h12-13H,1-11,15H2.
What are the key properties of [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate?
[2-(aminomethyl)cyclohexyl] azepane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)cyclohexyl] azepane-1-carboxylate is sourced from PubChem (CID 79337051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).