N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C20H24BrNO4 — CID 66544923

IUPACN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)c(Br)cc1OC(C)C
InChIInChI=1S/C20H24BrNO4/c1-4-23-18-9-14(16(21)11-20(18)26-13(2)3)12-22-15-5-6-17-19(10-15)25-8-7-24-17/h5-6,9-11,13,22H,4,7-8,12H2,1-3H3
InChIKeyKVRKPLWFNLFMGO-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.02
Rot. Bonds7

About N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66544923) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID66544923
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC NameN-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCOc1cc(CNc2ccc3c(c2)OCCO3)c(Br)cc1OC(C)C
InChIInChI=1S/C20H24BrNO4/c1-4-23-18-9-14(16(21)11-20(18)26-13(2)3)12-22-15-5-6-17-19(10-15)25-8-7-24-17/h5-6,9-11,13,22H,4,7-8,12H2,1-3H3
InChIKeyKVRKPLWFNLFMGO-UHFFFAOYSA-N
XLogP5.02
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.02
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-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 66544608
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-chloro-4-morpholin-4-ylaniline
CID 66544727
N-[4-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]phenyl]-2-methylpropanamide
CID 66544844
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66525625
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1,3-benzodioxol-5-amine
CID 66541298
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 66533835
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66544923) is N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1cc(CNc2ccc3c(c2)OCCO3)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is KVRKPLWFNLFMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c1-4-23-18-9-14(16(21)11-20(18)26-13(2)3)12-22-15-5-6-17-19(10-15)25-8-7-24-17/h5-6,9-11,13,22H,4,7-8,12H2,1-3H3.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 422.32 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66544923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).