2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine

C10H12ClNO2 — CID 64868326

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNCCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H12ClNO2/c1-12-3-2-7-4-8(11)10-9(5-7)13-6-14-10/h4-5,12H,2-3,6H2,1H3
InChIKeySDHINIVPTNALHV-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.83
Rot. Bonds3

About 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine

2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine (PubChem CID 64868326) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
PubChem CID64868326
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNCCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H12ClNO2/c1-12-3-2-7-4-8(11)10-9(5-7)13-6-14-10/h4-5,12H,2-3,6H2,1H3
InChIKeySDHINIVPTNALHV-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(7-chloro-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866851
2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)-N-methylethanamine
CID 83885677
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365570
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
CID 83009468
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-N,2,2-trimethylpropanamide
CID 106275702
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine (CID 64868326) is 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine is CNCCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine?
The InChIKey is SDHINIVPTNALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-12-3-2-7-4-8(11)10-9(5-7)13-6-14-10/h4-5,12H,2-3,6H2,1H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine?
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine has a molecular weight of 213.66 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine is sourced from PubChem (CID 64868326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).