6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine

C15H13Cl2NO3 — CID 104815788

IUPAC6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cccc(Cl)c1CNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H13Cl2NO3/c1-19-13-4-2-3-10(16)9(13)7-18-12-6-15-14(5-11(12)17)20-8-21-15/h2-6,18H,7-8H2,1H3
InChIKeyRZRGGTCKKSDYPI-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.34
Rot. Bonds4

About 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine

6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 104815788) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID104815788
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cccc(Cl)c1CNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H13Cl2NO3/c1-19-13-4-2-3-10(16)9(13)7-18-12-6-15-14(5-11(12)17)20-8-21-15/h2-6,18H,7-8H2,1H3
InChIKeyRZRGGTCKKSDYPI-UHFFFAOYSA-N
XLogP4.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779
2-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methoxybenzene-1,2-diamine
CID 103291752
N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-dimethylpyrazol-4-amine
CID 104954500
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103291747
6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 78997462
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-fluoroaniline
CID 104815657

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine (CID 104815788) is 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine is COc1cccc(Cl)c1CNc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is RZRGGTCKKSDYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-19-13-4-2-3-10(16)9(13)7-18-12-6-15-14(5-11(12)17)20-8-21-15/h2-6,18H,7-8H2,1H3.
What are the key properties of 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 326.18 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 104815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).