hexyl 1-(aminomethyl)cyclopentane-1-carboxylate

C13H25NO2 — CID 115433864

IUPAChexyl 1-(aminomethyl)cyclopentane-1-carboxylate
SMILESCCCCCCOC(=O)C1(CN)CCCC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-7-10-16-12(15)13(11-14)8-5-6-9-13/h2-11,14H2,1H3
InChIKeyJSCAKAPSSDDGIC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.63
Rot. Bonds7

About hexyl 1-(aminomethyl)cyclopentane-1-carboxylate

hexyl 1-(aminomethyl)cyclopentane-1-carboxylate (PubChem CID 115433864) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is hexyl 1-(aminomethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namehexyl 1-(aminomethyl)cyclopentane-1-carboxylate
PubChem CID115433864
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namehexyl 1-(aminomethyl)cyclopentane-1-carboxylate
SMILESCCCCCCOC(=O)C1(CN)CCCC1
InChIInChI=1S/C13H25NO2/c1-2-3-4-7-10-16-12(15)13(11-14)8-5-6-9-13/h2-11,14H2,1H3
InChIKeyJSCAKAPSSDDGIC-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
2-(1-butoxycarbonylcyclopentyl)acetic acid
CID 70820633
pentyl 3-propylpiperidine-3-carboxylate
CID 55166073
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(aminomethyl)cyclopentane-1-carboxylate?
The IUPAC name of hexyl 1-(aminomethyl)cyclopentane-1-carboxylate (CID 115433864) is hexyl 1-(aminomethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for hexyl 1-(aminomethyl)cyclopentane-1-carboxylate?
The canonical SMILES for hexyl 1-(aminomethyl)cyclopentane-1-carboxylate is CCCCCCOC(=O)C1(CN)CCCC1.
What is the InChIKey of hexyl 1-(aminomethyl)cyclopentane-1-carboxylate?
The InChIKey is JSCAKAPSSDDGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-7-10-16-12(15)13(11-14)8-5-6-9-13/h2-11,14H2,1H3.
What are the key properties of hexyl 1-(aminomethyl)cyclopentane-1-carboxylate?
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(aminomethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 115433864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).