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

C10H12ClNO2 — CID 116952586

IUPAC1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
SMILESCNC(CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12ClNO2/c1-12-8(5-11)7-2-3-9-10(4-7)14-6-13-9/h2-4,8,12H,5-6H2,1H3
InChIKeyYWXSIIQQUZIVRY-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.91
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine (PubChem CID 116952586) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
PubChem CID116952586
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
SMILESCNC(CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H12ClNO2/c1-12-8(5-11)7-2-3-9-10(4-7)14-6-13-9/h2-4,8,12H,5-6H2,1H3
InChIKeyYWXSIIQQUZIVRY-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine (CID 116952586) is 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine is CNC(CCl)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine?
The InChIKey is YWXSIIQQUZIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-12-8(5-11)7-2-3-9-10(4-7)14-6-13-9/h2-4,8,12H,5-6H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine?
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine has a molecular weight of 213.66 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine is sourced from PubChem (CID 116952586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).