N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C17H18BrNO4 — CID 66543626

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1ccc(Br)c(CNc2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C17H18BrNO4/c1-20-15-6-4-13(18)12(17(15)21-2)10-19-11-3-5-14-16(9-11)23-8-7-22-14/h3-6,9,19H,7-8,10H2,1-2H3
InChIKeyQDIWMKGIMNYEOM-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.85
Rot. Bonds5

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66543626) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID66543626
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCOc1ccc(Br)c(CNc2ccc3c(c2)OCCO3)c1OC
InChIInChI=1S/C17H18BrNO4/c1-20-15-6-4-13(18)12(17(15)21-2)10-19-11-3-5-14-16(9-11)23-8-7-22-14/h3-6,9,19H,7-8,10H2,1-2H3
InChIKeyQDIWMKGIMNYEOM-UHFFFAOYSA-N
XLogP3.85
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.85
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-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 66543602
2-[2-[(1,3-benzodioxol-5-ylamino)methyl]-3-bromo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543477
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
5-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66543511
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-methylaniline
CID 66543424
N-[(6-bromo-2-ethoxy-3-methoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66543514
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66544923
2-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 66536812
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dimethoxyquinazolin-4-amine
CID 110434461

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66543626) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is COc1ccc(Br)c(CNc2ccc3c(c2)OCCO3)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is QDIWMKGIMNYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-20-15-6-4-13(18)12(17(15)21-2)10-19-11-3-5-14-16(9-11)23-8-7-22-14/h3-6,9,19H,7-8,10H2,1-2H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 380.24 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66543626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).