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

C12H14ClNO2 — CID 117351900

IUPAC[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2cc3c(cc2Cl)OCO3)CCC1
InChIInChI=1S/C12H14ClNO2/c13-9-5-11-10(15-7-16-11)4-8(9)12(6-14)2-1-3-12/h4-5H,1-3,6-7,14H2
InChIKeyCJGGZDBQIQNHPZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.45
Rot. Bonds2

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

[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine (PubChem CID 117351900) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
PubChem CID117351900
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
SMILESNCC1(c2cc3c(cc2Cl)OCO3)CCC1
InChIInChI=1S/C12H14ClNO2/c13-9-5-11-10(15-7-16-11)4-8(9)12(6-14)2-1-3-12/h4-5H,1-3,6-7,14H2
InChIKeyCJGGZDBQIQNHPZ-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
6-[1-(aminomethyl)cyclopropyl]-1,3-benzodioxol-5-ol
CID 117295658
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342304
[1-[2-chloro-4-(fluoromethyl)phenyl]cyclobutyl]methanamine
CID 117327861
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
[1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclobutyl]methanamine
CID 117412717
[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-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine (CID 117351900) is [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine is NCC1(c2cc3c(cc2Cl)OCO3)CCC1.
What is the InChIKey of [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
The InChIKey is CJGGZDBQIQNHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-9-5-11-10(15-7-16-11)4-8(9)12(6-14)2-1-3-12/h4-5H,1-3,6-7,14H2.
What are the key properties of [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine?
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine has a molecular weight of 239.70 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117351900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).