[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine

C13H16ClNO2 — CID 117387219

IUPAC[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
SMILESNCC1(c2c(Cl)ccc3c2OCO3)CCCC1
InChIInChI=1S/C13H16ClNO2/c14-9-3-4-10-12(17-8-16-10)11(9)13(7-15)5-1-2-6-13/h3-4H,1-2,5-8,15H2
InChIKeyCJIZEAWRQZSZEJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.84
Rot. Bonds2

About [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine

[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine (PubChem CID 117387219) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
PubChem CID117387219
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
SMILESNCC1(c2c(Cl)ccc3c2OCO3)CCCC1
InChIInChI=1S/C13H16ClNO2/c14-9-3-4-10-12(17-8-16-10)11(9)13(7-15)5-1-2-6-13/h3-4H,1-2,5-8,15H2
InChIKeyCJIZEAWRQZSZEJ-UHFFFAOYSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
[1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]cyclobutyl]methanamine
CID 117435342
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
[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
[1-(2,6-dichlorophenyl)cyclobutyl]methanamine;hydrochloride
CID 86201221

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine?
The IUPAC name of [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine (CID 117387219) is [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine.
What is the SMILES notation for [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine?
The canonical SMILES for [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine is NCC1(c2c(Cl)ccc3c2OCO3)CCCC1.
What is the InChIKey of [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine?
The InChIKey is CJIZEAWRQZSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-9-3-4-10-12(17-8-16-10)11(9)13(7-15)5-1-2-6-13/h3-4H,1-2,5-8,15H2.
What are the key properties of [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine?
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine has a molecular weight of 253.73 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine is sourced from PubChem (CID 117387219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).