tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate

C14H28N2O2 — CID 166746033

IUPACtert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
SMILESCC(N)C1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H28N2O2/c1-11(15)12-7-5-9-16(10-6-8-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyAGWZECHXZINIPM-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.76
Rot. Bonds1

About tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate

tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate (PubChem CID 166746033) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
PubChem CID166746033
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
SMILESCC(N)C1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C14H28N2O2/c1-11(15)12-7-5-9-16(10-6-8-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3
InChIKeyAGWZECHXZINIPM-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
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tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
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tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821439
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate (CID 166746033) is tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate is CC(N)C1CCCN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate?
The InChIKey is AGWZECHXZINIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-11(15)12-7-5-9-16(10-6-8-12)13(17)18-14(2,3)4/h11-12H,5-10,15H2,1-4H3.
What are the key properties of tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate?
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate is sourced from PubChem (CID 166746033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).