N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine

C10H12ClNO2 — CID 165438493

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H12ClNO2/c1-2-12-5-7-3-9-10(4-8(7)11)14-6-13-9/h3-4,12H,2,5-6H2,1H3
InChIKeyUXPAAAJEZUVNLA-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.18
Rot. Bonds3

About N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine

N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 165438493) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
PubChem CID165438493
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
SMILESCCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H12ClNO2/c1-2-12-5-7-3-9-10(4-8(7)11)14-6-13-9/h3-4,12H,2,5-6H2,1H3
InChIKeyUXPAAAJEZUVNLA-UHFFFAOYSA-N
XLogP2.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
(3R,4S,5R)-3-[[(6-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]-5-methoxyoxan-4-ol
CID 155996334
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
5-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylpentan-1-amine
CID 65305381
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]piperidin-2-yl]methanol
CID 131930656
(5S)-1-butyl-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]pyrrolidin-2-one
CID 42472406
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346
(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
CID 5108979

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 165438493) is N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine is CCNCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine?
The InChIKey is UXPAAAJEZUVNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-12-5-7-3-9-10(4-8(7)11)14-6-13-9/h3-4,12H,2,5-6H2,1H3.
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine?
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 213.66 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 165438493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).