N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C23H21Cl2NO4 — CID 66540195

IUPACN-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c1-27-21-10-16(13-26-18-5-6-20-22(11-18)29-8-7-28-20)19(25)12-23(21)30-14-15-3-2-4-17(24)9-15/h2-6,9-12,26H,7-8,13-14H2,1H3
InChIKeyXOSKZEFSSLDQGL-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.96
Rot. Bonds7

About N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66540195) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID66540195
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC NameN-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C23H21Cl2NO4/c1-27-21-10-16(13-26-18-5-6-20-22(11-18)29-8-7-28-20)19(25)12-23(21)30-14-15-3-2-4-17(24)9-15/h2-6,9-12,26H,7-8,13-14H2,1H3
InChIKeyXOSKZEFSSLDQGL-UHFFFAOYSA-N
XLogP5.96
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540723
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66537683
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66540195) is N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is COc1cc(CNc2ccc3c(c2)OCCO3)c(Cl)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XOSKZEFSSLDQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-27-21-10-16(13-26-18-5-6-20-22(11-18)29-8-7-28-20)19(25)12-23(21)30-14-15-3-2-4-17(24)9-15/h2-6,9-12,26H,7-8,13-14H2,1H3.
What are the key properties of N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 446.33 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66540195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).