4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol

C13H17NO3 — CID 117342196

IUPAC4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
SMILESNCC1(c2c(O)ccc3c2OCO3)CCCC1
InChIInChI=1S/C13H17NO3/c14-7-13(5-1-2-6-13)11-9(15)3-4-10-12(11)17-8-16-10/h3-4,15H,1-2,5-8,14H2
InChIKeyOVGQXJAHXAVRKE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.89
Rot. Bonds2

About 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol

4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol (PubChem CID 117342196) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
PubChem CID117342196
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
SMILESNCC1(c2c(O)ccc3c2OCO3)CCCC1
InChIInChI=1S/C13H17NO3/c14-7-13(5-1-2-6-13)11-9(15)3-4-10-12(11)17-8-16-10/h3-4,15H,1-2,5-8,14H2
InChIKeyOVGQXJAHXAVRKE-UHFFFAOYSA-N
XLogP1.89
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
[1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]cyclobutyl]methanamine
CID 117435342
2-[1-(5-hydroxy-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 84798015
[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopentyl]methanamine
CID 117417446
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
2-[1-(aminomethyl)cyclopentyl]-3,4-dimethylphenol
CID 117312988
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol (CID 117342196) is 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol is NCC1(c2c(O)ccc3c2OCO3)CCCC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol?
The InChIKey is OVGQXJAHXAVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-7-13(5-1-2-6-13)11-9(15)3-4-10-12(11)17-8-16-10/h3-4,15H,1-2,5-8,14H2.
What are the key properties of 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol?
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol has a molecular weight of 235.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 117342196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).