N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

C22H20ClNO4 — CID 66539811

IUPACN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-25-20-9-16(12-24-17-7-8-19-21(10-17)28-14-27-19)18(23)11-22(20)26-13-15-5-3-2-4-6-15/h2-11,24H,12-14H2,1H3
InChIKeyRAPKOFFJUQIGSS-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.27
Rot. Bonds7

About N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66539811) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66539811
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC NameN-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)c(Cl)cc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-25-20-9-16(12-24-17-7-8-19-21(10-17)28-14-27-19)18(23)11-22(20)26-13-15-5-3-2-4-6-15/h2-11,24H,12-14H2,1H3
InChIKeyRAPKOFFJUQIGSS-UHFFFAOYSA-N
XLogP5.27
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.27
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-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540195
4-bromo-N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66539871
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
CID 66544872
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66539785
N-tert-butyl-2-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2-methoxyphenoxy]acetamide
CID 66539991
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540451
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine
CID 66529232

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine (CID 66539811) is N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is COc1cc(CNc2ccc3c(c2)OCO3)c(Cl)cc1OCc1ccccc1.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is RAPKOFFJUQIGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-25-20-9-16(12-24-17-7-8-19-21(10-17)28-14-27-19)18(23)11-22(20)26-13-15-5-3-2-4-6-15/h2-11,24H,12-14H2,1H3.
What are the key properties of N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 397.86 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66539811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).