1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine

C15H13Cl2NO2 — CID 4718012

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
SMILESClc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyUHQLEECZWKBMOF-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.01
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine (PubChem CID 4718012) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
PubChem CID4718012
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
SMILESClc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H13Cl2NO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2
InChIKeyUHQLEECZWKBMOF-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methyl]methanamine
CID 4718013
1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-phenylmethoxyphenyl)methyl]methanamine
CID 17157847
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]methanamine;hydrochloride
CID 17157830
1-(1,3-benzodioxol-5-yl)-N-[[5-(2,3-dichlorophenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53272132
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
5-[(2-chloro-6-phenylphenyl)methyl]-1,3-benzodioxole
CID 173288243
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine (CID 4718012) is 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine is Clc1cccc(Cl)c1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine?
The InChIKey is UHQLEECZWKBMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c16-12-2-1-3-13(17)11(12)8-18-7-10-4-5-14-15(6-10)20-9-19-14/h1-6,18H,7-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine has a molecular weight of 310.18 g/mol, XLogP of 4.01, 4 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)-N-[(2,6-dichlorophenyl)methyl]methanamine is sourced from PubChem (CID 4718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).