[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine

C13H16ClNO2 — CID 117387232

IUPAC[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
SMILESCc1c(C2(CN)CCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-9(13(6-15)3-2-4-13)5-10-12(11(8)14)17-7-16-10/h5H,2-4,6-7,15H2,1H3
InChIKeyTUVFNUFVTFWMCT-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.76
Rot. Bonds2

About [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine

[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine (PubChem CID 117387232) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
PubChem CID117387232
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
SMILESCc1c(C2(CN)CCC2)cc2c(c1Cl)OCO2
InChIInChI=1S/C13H16ClNO2/c1-8-9(13(6-15)3-2-4-13)5-10-12(11(8)14)17-7-16-10/h5H,2-4,6-7,15H2,1H3
InChIKeyTUVFNUFVTFWMCT-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
[1-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutyl]methanamine
CID 117476581
7-[1-(aminomethyl)cyclopentyl]-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456191
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300

Frequently Asked Questions

What is the IUPAC name of [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine (CID 117387232) is [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine is Cc1c(C2(CN)CCC2)cc2c(c1Cl)OCO2.
What is the InChIKey of [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The InChIKey is TUVFNUFVTFWMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-9(13(6-15)3-2-4-13)5-10-12(11(8)14)17-7-16-10/h5H,2-4,6-7,15H2,1H3.
What are the key properties of [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine has a molecular weight of 253.73 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117387232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).